ID: ALA3415986

Max Phase: Preclinical

Molecular Formula: C22H21ClF2N4O3S

Molecular Weight: 494.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)Cc1cccn1-c1cc(F)c(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1

Standard InChI:  InChI=1S/C22H21ClF2N4O3S/c1-27(2)11-13-4-3-7-28(13)14-8-16(24)20(17(25)9-14)29-12-15(32-22(29)31)10-26-21(30)18-5-6-19(23)33-18/h3-9,15H,10-12H2,1-2H3,(H,26,30)/t15-/m0/s1

Standard InChI Key:  DBYBALHZXMMARQ-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: 494.95

Molecular Weight (Monoisotopic): 494.0991

AlogP: 4.29

#Rotatable Bonds: 7

Polar Surface Area: 66.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.60

CX Basic pKa: 8.22

CX LogP: 4.25

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.78

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