ID: ALA3415997

Max Phase: Preclinical

Molecular Formula: C21H21ClN4O3S2

Molecular Weight: 477.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNCc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1

Standard InChI:  InChI=1S/C21H21ClN4O3S2/c1-2-23-9-14-12-30-20(25-14)13-3-5-15(6-4-13)26-11-16(29-21(26)28)10-24-19(27)17-7-8-18(22)31-17/h3-8,12,16,23H,2,9-11H2,1H3,(H,24,27)/t16-/m0/s1

Standard InChI Key:  SRJIPXXTKXSQLB-INIZCTEOSA-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: 477.01

Molecular Weight (Monoisotopic): 476.0744

AlogP: 4.39

#Rotatable Bonds: 8

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: 8.06

CX LogP: 3.82

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -2.08

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