ID: ALA3416003

Max Phase: Preclinical

Molecular Formula: C23H23ClN4O4S2

Molecular Weight: 519.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC[C@H]1CN(c2ccc(-c3nc(CN4CCOCC4)cs3)cc2)C(=O)O1)c1ccc(Cl)s1

Standard InChI:  InChI=1S/C23H23ClN4O4S2/c24-20-6-5-19(34-20)21(29)25-11-18-13-28(23(30)32-18)17-3-1-15(2-4-17)22-26-16(14-33-22)12-27-7-9-31-10-8-27/h1-6,14,18H,7-13H2,(H,25,29)/t18-/m0/s1

Standard InChI Key:  HNBGTUDKVGYLJJ-SFHVURJKSA-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: 519.05

Molecular Weight (Monoisotopic): 518.0849

AlogP: 4.11

#Rotatable Bonds: 7

Polar Surface Area: 84.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.60

CX Basic pKa: 5.23

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.51

Np Likeness Score: -2.35

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