ID: ALA3415992

Max Phase: Preclinical

Molecular Formula: C29H29ClN4O3S

Molecular Weight: 549.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC[C@H]1CN(c2ccc(-n3c(CN4CCCCC4)cc4ccccc43)cc2)C(=O)O1)c1ccc(Cl)s1

Standard InChI:  InChI=1S/C29H29ClN4O3S/c30-27-13-12-26(38-27)28(35)31-17-24-19-33(29(36)37-24)21-8-10-22(11-9-21)34-23(18-32-14-4-1-5-15-32)16-20-6-2-3-7-25(20)34/h2-3,6-13,16,24H,1,4-5,14-15,17-19H2,(H,31,35)/t24-/m0/s1

Standard InChI Key:  QWLVZMFNHDXVFA-DEOSSOPVSA-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: 549.10

Molecular Weight (Monoisotopic): 548.1649

AlogP: 6.09

#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: 8.60

CX LogP: 5.83

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -1.56

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