ID: ALA4462459

Max Phase: Preclinical

Molecular Formula: C69H107N17O12

Molecular Weight: 1366.72

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)[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(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)O)C(C)C)C(C)C

Standard InChI:  InChI=1S/C69H107N17O12/c1-40(2)56(64(93)82-54(38-45-39-77-49-24-12-11-22-47(45)49)61(90)78-50(25-14-17-33-71)59(88)79-51(68(97)98)26-15-18-34-72)84-66(95)58(42(5)6)85-65(94)57(41(3)4)83-62(91)53(37-44-28-30-46(87)31-29-44)80-60(89)52(36-43-20-9-8-10-21-43)81-63(92)55(27-19-35-76-69(74)75)86(7)67(96)48(73)23-13-16-32-70/h8-12,20-22,24,28-31,39-42,48,50-58,77,87H,13-19,23,25-27,32-38,70-73H2,1-7H3,(H,78,90)(H,79,88)(H,80,89)(H,81,92)(H,82,93)(H,83,91)(H,84,95)(H,85,94)(H,97,98)(H4,74,75,76)/t48-,50+,51-,52+,53+,54+,55+,56+,57+,58+/m1/s1

Standard InChI Key:  LWAOIUBWDRTKJG-OILGPCFESA-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: 1366.72

Molecular Weight (Monoisotopic): 1365.8285

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