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PNC-28

CAT: 0931-T81435-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T81435-01Size:5 mg
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CAS Number
392661-17-5
Target
MDM-2/p53
Related Pathways
Apoptosis
Bioactivity
PNC-28, a peptide derived from the mdm-2-binding domain of p53 protein (residues 17–26), incorporates a membrane-crossing penetratin sequence. This compound is utilized in pancreatic cancer research [1] [2].
Smiles
C([C@H](NC([C@H](CC1=CC=CC=C1)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC=2C=3C(NC2)=CC=CC3)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC=4C=5C(NC4)=CC=CC5)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC6=CC=CC=C6)NC([C@@H](NC([C@H](CCC(O)=O)N)=O)[C@@H](C)O)=O)=O)CO)=O)CC(O)=O)=O)CC(C)C)=O)=O)CCCCN)=O)CC(C)C)=O)CC(C)C)=O)CCCCN)=O)CCCCN)=O)=O)CCCCN)=O)CCSC)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)CC(N)=O)=O)CCC(N)=O)=O)=O)C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CCCNC(=N)N)C(NCC(O)=O)=O)=O)CCC(N)=O)=O)[C@H](C)C)=O)CCCCN)=O)[C@@H](C)C)=O)C=7C=8C(NC7)=CC=CC8
Molecular Formula
C164H255N47O37S
Molecular Weight
3509.14
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Pnc-28

a p53-derived peptide from its mdm-2-binding domain (residues 17-26), which contains the penetratin sequence enabling cell penetration on its carboxyl terminal end; induces necrosis, but not apoptosis in a variety of human tumor cell lines; amino acid sequence in first source

CAS Number392661-17-5
PubChem CID16158363
IUPAC Name(4S)-4-amino-5-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-5-carbamimidamido-1-(carboxymethylamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC164H255N47O37S
Molecular Weight3509.1
XLogP-10.2
Topological Polar Surface Area1450
Hydrogen Bond Donor Count52
Hydrogen Bond Acceptor Count47
Rotatable Bond Count124
Heavy Atom Count249
Formal Charge0
Complexity8010
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CNC8=CC=CC=C87)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)O)NC(=O)[C@H](CCC(=O)O)N)O
InChI
InChI=1S/C164H255N47O37S/c1-87(2)72-116(199-149(236)117(73-88(3)4)198-141(228)109(51-28-33-66-168)193-154(241)122(78-96-83-184-103-46-23-20-43-99(96)103)203-150(237)118(74-89(5)6)200-156(243)125(81-131(219)220)206-158(245)126(86-212)208-152(239)120(76-94-40-17-14-18-41-94)207-161(248)135(92(11)213)211-136(223)101(170)56-61-130(217)218)148(235)191-106(48-25-30-63-165)138(225)188-108(50-27-32-65-167)142(229)202-121(77-95-82-183-102-45-22-19-42-98(95)102)153(240)192-107(49-26-31-64-166)139(226)195-115(62-71-249-12)146(233)190-111(54-36-69-181-163(176)177)140(227)189-112(55-37-70-182-164(178)179)143(230)205-124(80-129(173)216)155(242)194-113(57-59-127(171)214)145(232)201-119(75-93-38-15-13-16-39-93)151(238)204-123(79-97-84-185-104-47-24-21-44-100(97)104)157(244)210-134(91(9)10)159(246)196-110(52-29-34-67-169)147(234)209-133(90(7)8)160(247)197-114(58-60-128(172)215)144(231)187-105(53-35-68-180-162(174)175)137(224)186-85-132(221)222/h13-24,38-47,82-84,87-92,101,105-126,133-135,183-185,212-213H,25-37,48-81,85-86,165-170H2,1-12H3,(H2,171,214)(H2,172,215)(H2,173,216)(H,186,224)(H,187,231)(H,188,225)(H,189,227)(H,190,233)(H,191,235)(H,192,240)(H,193,241)(H,194,242)(H,195,226)(H,196,246)(H,197,247)(H,198,228)(H,199,236)(H,200,243)(H,201,232)(H,202,229)(H,203,237)(H,204,238)(H,205,230)(H,206,245)(H,207,248)(H,208,239)(H,209,234)(H,210,244)(H,211,223)(H,217,218)(H,219,220)(H,221,222)(H4,174,175,180)(H4,176,177,181)(H4,178,179,182)/t92-,101+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,133+,134+,135+/m1/s1
InChIKey
OLBRWDOLLRHNOA-VSMYOHOGSA-N
Chemical Structure
2D Structure
2D structure of Pnc-28
CAS: 392661-17-5
CID: 16158363
Formula: C164H255N47O37S
MW: 3509.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3509.1
XLogP3-10.2
Hydrogen Bond Donor Count52
Hydrogen Bond Acceptor Count47
Rotatable Bond Count124
Exact Mass3507.9271283
Monoisotopic Mass3506.9237734
Topological Polar Surface Area1450 Ų
Heavy Atom Count249
Formal Charge0
Complexity8010
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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