ID: ALA4545895

Max Phase: Preclinical

Molecular Formula: C69H107N17O12S

Molecular Weight: 1398.79

Molecule Type: Unknown

Representations

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)NC(=O)[C@H](N)CCCCN)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[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)61(90)83-55(39-45-40-77-49-23-11-10-21-47(45)49)67(96)86(5)56(26-14-17-34-72)64(93)80-52(68(97)98)24-13-16-33-71)85-66(95)58(42(3)4)84-63(92)54(38-44-27-29-46(87)30-28-44)82-62(91)53(37-43-19-8-7-9-20-43)81-60(89)50(25-18-35-76-69(74)75)78-59(88)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,78,88)(H,79,94)(H,80,93)(H,81,89)(H,82,91)(H,83,90)(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:  NMGIBYIXXPOIPU-VYWRNTLYSA-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: 1398.79

Molecular Weight (Monoisotopic): 1397.8006

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