ID: ALA3415995

Max Phase: Preclinical

Molecular Formula: C20H19ClN4O3S2

Molecular Weight: 462.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNCc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1

Standard InChI:  InChI=1S/C20H19ClN4O3S2/c1-22-8-13-11-29-19(24-13)12-2-4-14(5-3-12)25-10-15(28-20(25)27)9-23-18(26)16-6-7-17(21)30-16/h2-7,11,15,22H,8-10H2,1H3,(H,23,26)/t15-/m0/s1

Standard InChI Key:  ITZHMNIHOLLIFO-HNNXBMFYSA-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: 462.98

Molecular Weight (Monoisotopic): 462.0587

AlogP: 4.00

#Rotatable Bonds: 7

Polar Surface Area: 83.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.60

CX Basic pKa: 7.99

CX LogP: 3.46

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.55

Np Likeness Score: -2.04

References

1. Zhao Y, Jiang M, Zhou S, Wu S, Zhang X, Ma L, Zhang K, Gong P..  (2015)  Design, synthesis and structure-activity relationship of oxazolidinone derivatives containing novel S4 ligand as FXa inhibitors.,  96  [PMID:25911624] [10.1016/j.ejmech.2015.04.025]

Source

Source(1):

• Scientific Literature