ID: ALA3416001

Max Phase: Preclinical

Molecular Formula: C25H27ClN4O3S2

Molecular Weight: 531.10

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCN(Cc2csc(-c3ccc(N4C[C@H](CNC(=O)c5ccc(Cl)s5)OC4=O)cc3)n2)CC1

Standard InChI:  InChI=1S/C25H27ClN4O3S2/c1-16-8-10-29(11-9-16)13-18-15-34-24(28-18)17-2-4-19(5-3-17)30-14-20(33-25(30)32)12-27-23(31)21-6-7-22(26)35-21/h2-7,15-16,20H,8-14H2,1H3,(H,27,31)/t20-/m0/s1

Standard InChI Key:  RDHARPPAFGBZLS-FQEVSTJZSA-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: 531.10

Molecular Weight (Monoisotopic): 530.1213

AlogP: 5.51

#Rotatable Bonds: 7

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: 7.58

CX LogP: 4.99

CX LogD: 4.58

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -2.17

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