ID: ALA3975422

Max Phase: Preclinical

Molecular Formula: C56H81N13O10S

Molecular Weight: 1128.41

Molecule Type: Protein

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](N)CCCNC(=N)N)C(C)C)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)O

Standard InChI:  InChI=1S/C56H81N13O10S/c1-32(2)46(53(76)63-41(24-27-80-5)49(72)67-45(30-36-31-62-40-18-10-9-16-38(36)40)51(74)64-42(55(78)79)19-11-12-25-57)69-54(77)47(33(3)4)68-52(75)44(29-35-20-22-37(70)23-21-35)66-50(73)43(28-34-14-7-6-8-15-34)65-48(71)39(58)17-13-26-61-56(59)60/h6-10,14-16,18,20-23,31-33,39,41-47,62,70H,11-13,17,19,24-30,57-58H2,1-5H3,(H,63,76)(H,64,74)(H,65,71)(H,66,73)(H,67,72)(H,68,75)(H,69,77)(H,78,79)(H4,59,60,61)/t39-,41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key:  OBPWCMITEMLEAX-MGQPXDLZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1128.41

Molecular Weight (Monoisotopic): 1127.5950

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, Boullet H, Herbi L, Newton C, Martinez-Torres AC, Guez A, Pramil E, Quiney C, Pourcelot M, Levasseur MD, Lardé E, Moumné R, Ogi FX, Grondin P, Merle-Beral H, Lequin O, Susin SA, Karoyan P..  (2016)  Thrombospondin-1 Mimetic Agonist Peptides Induce Selective Death in Tumor Cells: Design, Synthesis, and Structure-Activity Relationship Studies.,  59  (18): [PMID:27526615] [10.1021/acs.jmedchem.6b00781]

Source

Source(1):

• Scientific Literature