ID: ALA3415989

Max Phase: Preclinical

Molecular Formula: C26H25ClN4O3S

Molecular Weight: 509.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)Cc1cc2ccccc2n1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1

Standard InChI:  InChI=1S/C26H25ClN4O3S/c1-29(2)15-20-13-17-5-3-4-6-22(17)31(20)19-9-7-18(8-10-19)30-16-21(34-26(30)33)14-28-25(32)23-11-12-24(27)35-23/h3-13,21H,14-16H2,1-2H3,(H,28,32)/t21-/m0/s1

Standard InChI Key:  ZGBZVZGVZSDULH-NRFANRHFSA-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: 509.03

Molecular Weight (Monoisotopic): 508.1336

AlogP: 5.16

#Rotatable Bonds: 7

Polar Surface Area: 66.81

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.60

CX Basic pKa: 8.53

CX LogP: 4.98

CX LogD: 3.83

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.54

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