(2R)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2,6-diaminohexanoyl]methylamino]-5-guanidinopentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]hexanoic acid

ID: ALA4449880

Chembl Id: CHEMBL4449880

PubChem CID: 153411812

Max Phase: Preclinical

Molecular Formula: C69H107N17O12S

Molecular Weight: 1398.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C69H107N17O12S/c1-41(2)57(65(94)79-51(31-36-99-6)60(89)82-55(39-45-40-77-49-23-11-10-21-47(45)49)62(91)78-50(24-13-16-33-71)59(88)80-52(68(97)98)25-14-17-34-72)85-66(95)58(42(3)4)84-63(92)54(38-44-27-29-46(87)30-28-44)81-61(90)53(37-43-19-8-7-9-20-43)83-64(93)56(26-18-35-76-69(74)75)86(5)67(96)48(73)22-12-15-32-70/h7-11,19-21,23,27-30,40-42,48,50-58,77,87H,12-18,22,24-26,31-39,70-73H2,1-6H3,(H,78,91)(H,79,94)(H,80,88)(H,81,90)(H,82,89)(H,83,93)(H,84,92)(H,85,95)(H,97,98)(H4,74,75,76)/t48-,50+,51+,52-,53+,54+,55+,56+,57+,58+/m1/s1

Standard InChI Key:  XLGLSJQWSFFJAY-VYWRNTLYSA-N

Alternative Forms

1. Parent:

   

   ALA4449880

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1398.79

Molecular Weight (Monoisotopic): 1397.8006

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References

1. Denèfle T, Pramil E, Gómez-Morales L, Levasseur MD, Lardé E, Newton C, Herry K, Herbi L, Lamotte Y, Odile E, Ancellin N, Grondin P, Martinez-Torres AC, Viviani F, Merle-Beral H, Lequin O, Susin SA, Karoyan P..  (2019)  Homotrimerization Approach in the Design of Thrombospondin-1 Mimetic Peptides with Improved Potency in Triggering Regulated Cell Death of Cancer Cells.,  62  (17): [PMID:31403795] [10.1021/acs.jmedchem.9b00024]

Source

Source(1):

• Scientific Literature