ID: ALA3415993

Max Phase: Preclinical

Molecular Formula: C30H31ClN4O3S

Molecular Weight: 563.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCN(Cc2cc3ccccc3n2-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1

Standard InChI:  InChI=1S/C30H31ClN4O3S/c1-20-12-14-33(15-13-20)18-24-16-21-4-2-3-5-26(21)35(24)23-8-6-22(7-9-23)34-19-25(38-30(34)37)17-32-29(36)27-10-11-28(31)39-27/h2-11,16,20,25H,12-15,17-19H2,1H3,(H,32,36)/t25-/m0/s1

Standard InChI Key:  WCDMRJARWWWXGG-VWLOTQADSA-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: 563.12

Molecular Weight (Monoisotopic): 562.1805

AlogP: 6.33

#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: 8.78

CX LogP: 6.12

CX LogD: 4.72

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.29

Np Likeness Score: -1.55

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