ID: ALA2323287

Max Phase: Preclinical

Molecular Formula: C27H39N7O5S2

Molecular Weight: 605.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2nc(cs2)-c2nnnn2CC(=O)N[C@@H](C(C)C)C(=O)O1

Standard InChI:  InChI=1S/C27H39N7O5S2/c1-4-5-6-7-8-12-24(37)40-13-10-9-11-19-14-21(35)28-15-23-29-20(17-41-23)26-31-32-33-34(26)16-22(36)30-25(18(2)3)27(38)39-19/h9,11,17-19,25H,4-8,10,12-16H2,1-3H3,(H,28,35)(H,30,36)/b11-9+/t19-,25+/m1/s1

Standard InChI Key:  WHWOKCXFZWQNSB-SLQHSKKLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 605.79

Molecular Weight (Monoisotopic): 605.2454

AlogP: 3.44

#Rotatable Bonds: 11

Polar Surface Area: 158.06

Molecular Species: NEUTRAL

HBA: 12

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.45

CX Basic pKa: 0.12

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.22

Np Likeness Score: 0.79

References

1. Li X, Tu Z, Li H, Liu C, Li Z, Sun Q, Yao Y, Liu J, Jiang S..  (2013)  Biological evaluation of new largazole analogues: alteration of macrocyclic scaffold with click chemistry.,  4  (1): [PMID:24900575] [10.1021/ml300371t]

Source

Source(1):

• Scientific Literature