ID: ALA3415998

Max Phase: Preclinical

Molecular Formula: C23H25ClN4O3S2

Molecular Weight: 505.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)Cc1csc(-c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2)n1

Standard InChI:  InChI=1S/C23H25ClN4O3S2/c1-3-27(4-2)12-16-14-32-22(26-16)15-5-7-17(8-6-15)28-13-18(31-23(28)30)11-25-21(29)19-9-10-20(24)33-19/h5-10,14,18H,3-4,11-13H2,1-2H3,(H,25,29)/t18-/m0/s1

Standard InChI Key:  WBNLKANUOUTECR-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: 505.07

Molecular Weight (Monoisotopic): 504.1057

AlogP: 5.12

#Rotatable Bonds: 9

Polar Surface Area: 74.77

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.60

CX Basic pKa: 7.49

CX LogP: 4.56

CX LogD: 4.21

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -2.25

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