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Ac-PPPHPHARIK-NH2

CAT: 0804-HY-P2413Size: 1 EachDry Ice: NoHazardous: No
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Description
Ac-PPPHPHARIK-NH2 (compound S1) is a compound that inhibits the interaction between androgen receptor and Src. It can inhibit the binding of androgen or estrogen-induced receptor and Src in cancer cells, as well as the activation of related signaling pathways, and can also inhibit cell cycle progression and tumor growth.
CAS Number
957791-38-7
UNSPSC
12352209
Target
Androgen Receptor; Src
Type
Reference compound
Related Pathways
Protein Tyrosine Kinase/RTK; Vitamin D Related/Nuclear Receptor
Applications
Cancer-Kinase/protease
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/ac-ppphpharik-nh2.html
Smiles
O=C(N1[C@@H](CCC1)C(N[C@@H](CC2=CN=CN2)C(N3[C@@H](CCC3)C(N[C@H](C(N[C@@H](C)C(N[C@@H](CCCNC(N)=N)C(N[C@@H]([C@@H](C)CC)C(N[C@H](C(N)=O)CCCCN)=O)=O)=O)=O)CC4=CN=CN4)=O)=O)=O)[C@H]5N(CCC5)C([C@H]6N(CCC6)C(C)=O)=O
Molecular Formula
C55H87N19O11
Molecular Weight
1190.40
References & Citations
[1]Inhibition of the SH3 domain-mediated binding of Src to the androgen receptor and its effect on tumor growth
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Ac-PPPHPHARIK-NH2
CAS Number957791-38-7
PubChem CID71516519
IUPAC Name(2S)-1-[(2S)-1-[(2S)-1-acetylpyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S,3S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular FormulaC55H87N19O11
Molecular Weight1190.4
XLogP-2.8
Topological Polar Surface Area447
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count15
Rotatable Bond Count30
Heavy Atom Count85
Formal Charge0
Complexity2410
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CN=CN3)NC(=O)[C@@H]4CCCN4C(=O)[C@@H]5CCCN5C(=O)[C@@H]6CCCN6C(=O)C
InChI
InChI=1S/C55H87N19O11/c1-5-31(2)44(51(82)66-36(45(57)76)13-6-7-19-56)70-47(78)37(14-8-20-62-55(58)59)67-46(77)32(3)65-48(79)38(25-34-27-60-29-63-34)68-49(80)40-15-9-22-72(40)52(83)39(26-35-28-61-30-64-35)69-50(81)41-16-10-23-73(41)54(85)43-18-12-24-74(43)53(84)42-17-11-21-71(42)33(4)75/h27-32,36-44H,5-26,56H2,1-4H3,(H2,57,76)(H,60,63)(H,61,64)(H,65,79)(H,66,82)(H,67,77)(H,68,80)(H,69,81)(H,70,78)(H4,58,59,62)/t31-,32-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChIKey
OCAUTAUXGFCFEB-MGFBIKGDSA-N
Chemical Structure
2D Structure
2D structure of Ac-PPPHPHARIK-NH2
CAS: 957791-38-7
CID: 71516519
Formula: C55H87N19O11
MW: 1190.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1190.4
XLogP3-2.8
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count15
Rotatable Bond Count30
Exact Mass1189.68324467
Monoisotopic Mass1189.68324467
Topological Polar Surface Area447 Ų
Heavy Atom Count85
Formal Charge0
Complexity2410
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

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E-1105.0025Ac-Leu-NH2
E-1160.0001Ac-Phe-NH2
E-1140.0005Ac-Met-NH2
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E-1085.0005Ac-Ile-NH2
E-1185.0005Ac-Pro-NH2
E-1270.0005Ac-Val-NH2
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