ID: ALA3416000

Max Phase: Preclinical

Molecular Formula: C24H25ClN4O3S2

Molecular Weight: 517.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC[C@H]1CN(c2ccc(-c3nc(CN4CCCCC4)cs3)cc2)C(=O)O1)c1ccc(Cl)s1

Standard InChI:  InChI=1S/C24H25ClN4O3S2/c25-21-9-8-20(34-21)22(30)26-12-19-14-29(24(31)32-19)18-6-4-16(5-7-18)23-27-17(15-33-23)13-28-10-2-1-3-11-28/h4-9,15,19H,1-3,10-14H2,(H,26,30)/t19-/m0/s1

Standard InChI Key:  LALQTQRHCMWBAB-IBGZPJMESA-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: 517.08

Molecular Weight (Monoisotopic): 516.1057

AlogP: 5.27

#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: 7.40

CX LogP: 4.70

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -2.20

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