ID: ALA3415994

Max Phase: Preclinical

Molecular Formula: C29H30ClN5O3S

Molecular Weight: 564.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(Cc2cc3ccccc3n2-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)CC1

Standard InChI:  InChI=1S/C29H30ClN5O3S/c1-32-12-14-33(15-13-32)18-23-16-20-4-2-3-5-25(20)35(23)22-8-6-21(7-9-22)34-19-24(38-29(34)37)17-31-28(36)26-10-11-27(30)39-26/h2-11,16,24H,12-15,17-19H2,1H3,(H,31,36)/t24-/m0/s1

Standard InChI Key:  ZWZIGZIGFWFBLR-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: 564.11

Molecular Weight (Monoisotopic): 563.1758

AlogP: 4.85

#Rotatable Bonds: 7

Polar Surface Area: 70.05

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.60

CX Basic pKa: 7.75

CX LogP: 4.83

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.35

Np Likeness Score: -1.59

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