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HL2-m5

CAT: 0804-HY-P10875-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-P10875-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
HL2-m5 is the inhibitor for the interaction between sonic hedgehog/patched (Shh/PTCH1) with Kd of 170 nM for Shh. HL2-m5 inhibits activation of Hedgehog signaling pathway and transcription of Gli-controlled gene with an IC50 of 230 nM[1].
CAS Number
2130846-15-8
UNSPSC
12352209
Target
Hedgehog
Related Pathways
Stem Cell/Wnt
Field of Research
Cancer
Purity
98.06
Solubility
DMSO : 50 mg/mL (ultrasonic)
Smiles
OC(C[C@@H](C(N)=O)NC([C@H]([C@H](O)C)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC1=O)CCC(O)=O)=O)C)=O)CCSC)=O)CC(O)=O)=O)CCSC)=O)CSCCOC2=CC=C(C=C2)C[C@@H]1NC([C@@H](NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H]([C@H](O)C)NC(C)=O)=O)=O)=O)CC3=CNC4=CC=CC=C34)=O)=O)=O)=O
Molecular Formula
C70H101N15O24S3
Molecular Weight
1632.83
References & Citations
[1]Owens AE, et al., Design and Evolution of a Macrocyclic Peptide Inhibitor of the Sonic Hedgehog/Patched Interaction. J Am Chem Soc. 2017 Sep 13;139 (36) :12559-12568.
Shipping Conditions
Blue Ice
Storage Conditions
-80°C, 2 years; -20°C, 1 year (Powder, sealed storage, away from moisture)
Scientific Category
Peptides
Clinical Information
No Development Reported

Chemical Information

(3S)-3-[[(2S,3R)-2-[[(7R,10S,13S,16S,19S,22S,25S)-25-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-22-(2-carboxyethyl)-13-(carboxymethyl)-19-methyl-10,16-bis(2-methylsulfanylethyl)-9,12,15,18,21,24-hexaoxo-2-oxa-5-thia-8,11,14,17,20,23-hexazabicyclo[25.2.2]hentriaconta-1(29),27,30-triene-7-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-amino-4-oxobutanoic acid
CAS Number2130846-15-8
PubChem CID172677525
IUPAC Name(3S)-3-[[(2S,3R)-2-[[(7R,10S,13S,16S,19S,22S,25S)-25-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-22-(2-carboxyethyl)-13-(carboxymethyl)-19-methyl-10,16-bis(2-methylsulfanylethyl)-9,12,15,18,21,24-hexaoxo-2-oxa-5-thia-8,11,14,17,20,23-hexazabicyclo[25.2.2]hentriaconta-1(29),27,30-triene-7-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-amino-4-oxobutanoic acid
Molecular FormulaC70H101N15O24S3
Molecular Weight1632.8
XLogP-2.8
Topological Polar Surface Area695
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count27
Rotatable Bond Count34
Heavy Atom Count112
Formal Charge0
Complexity3270
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCCOC2=CC=C(C[C@@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C)C=C2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N)CCSC)CC(=O)O)CCSC
InChI
InChI=1S/C70H101N15O24S3/c1-33(2)25-47(82-69(107)56(35(4)87)74-37(6)89)63(101)83-51(31-86)67(105)80-49(27-39-30-72-42-12-10-9-11-41(39)42)65(103)79-48-26-38-13-15-40(16-14-38)109-21-24-112-32-52(68(106)85-57(36(5)88)70(108)78-46(58(71)96)28-54(92)93)84-62(100)45(20-23-111-8)77-66(104)50(29-55(94)95)81-61(99)44(19-22-110-7)75-59(97)34(3)73-60(98)43(76-64(48)102)17-18-53(90)91/h9-16,30,33-36,43-52,56-57,72,86-88H,17-29,31-32H2,1-8H3,(H2,71,96)(H,73,98)(H,74,89)(H,75,97)(H,76,102)(H,77,104)(H,78,108)(H,79,103)(H,80,105)(H,81,99)(H,82,107)(H,83,101)(H,84,100)(H,85,106)(H,90,91)(H,92,93)(H,94,95)/t34-,35+,36+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1
InChIKey
WASVHPKZZJQGTJ-UDFCJKPSSA-N
Chemical Structure
2D Structure
2D structure of (3S)-3-[[(2S,3R)-2-[[(7R,10S,13S,16S,19S,22S,25S)-25-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-acetamido-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-22-(2-carboxyethyl)-13-(carboxymethyl)-19-methyl-10,16-bis(2-methylsulfanylethyl)-9,12,15,18,21,24-hexaoxo-2-oxa-5-thia-8,11,14,17,20,23-hexazabicyclo[25.2.2]hentriaconta-1(29),27,30-triene-7-carbonyl]amino]-3-hydroxybutanoyl]amino]-4-amino-4-oxobutanoic acid
CAS: 2130846-15-8
CID: 172677525
Formula: C70H101N15O24S3
MW: 1632.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1632.8
XLogP3-2.8
Hydrogen Bond Donor Count21
Hydrogen Bond Acceptor Count27
Rotatable Bond Count34
Exact Mass1631.63060267
Monoisotopic Mass1631.63060267
Topological Polar Surface Area695 Ų
Heavy Atom Count112
Formal Charge0
Complexity3270
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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