ID: ALA4454518

Max Phase: Preclinical

Molecular Formula: C68H105N17O12S

Molecular Weight: 1384.76

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C68H105N17O12S/c1-40(2)56(66(95)79-51(30-35-98-5)60(89)83-53(36-42-18-7-6-8-19-42)63(92)80-52(67(96)97)24-13-16-33-71)84-61(90)50(25-17-34-75-68(73)74)77-62(91)54(37-43-26-28-45(86)29-27-43)82-59(88)49(23-12-15-32-70)78-65(94)57(41(3)4)85-64(93)55(81-58(87)47(72)21-11-14-31-69)38-44-39-76-48-22-10-9-20-46(44)48/h6-10,18-20,22,26-29,39-41,47,49-57,76,86H,11-17,21,23-25,30-38,69-72H2,1-5H3,(H,77,91)(H,78,94)(H,79,95)(H,80,92)(H,81,87)(H,82,88)(H,83,89)(H,84,90)(H,85,93)(H,96,97)(H4,73,74,75)/t47-,49-,50-,51-,52-,53-,54-,55-,56-,57-/m0/s1

Standard InChI Key:  YKQYMBUIIHVKAR-ITJFCMOYSA-N

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

Properties

Molecular Weight: 1384.76

Molecular Weight (Monoisotopic): 1383.7849

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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