ID: ALA3415985

Max Phase: Preclinical

Molecular Formula: C24H24ClFN4O3S

Molecular Weight: 503.00

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC[C@H]1CN(c2ccc(-n3cccc3CN3CCCC3)cc2F)C(=O)O1)c1ccc(Cl)s1

Standard InChI:  InChI=1S/C24H24ClFN4O3S/c25-22-8-7-21(34-22)23(31)27-13-18-15-30(24(32)33-18)20-6-5-16(12-19(20)26)29-11-3-4-17(29)14-28-9-1-2-10-28/h3-8,11-12,18H,1-2,9-10,13-15H2,(H,27,31)/t18-/m0/s1

Standard InChI Key:  HLBNMRUJUPXWGI-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: 503.00

Molecular Weight (Monoisotopic): 502.1242

AlogP: 4.68

#Rotatable Bonds: 7

Polar Surface Area: 66.81

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.60

CX Basic pKa: 8.42

CX LogP: 4.51

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.51

Np Likeness Score: -2.10

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