ID: ALA3415987

Max Phase: Preclinical

Molecular Formula: C24H25ClF2N4O3S

Molecular Weight: 523.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)Cc1cccn1-c1cc(F)c(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)c(F)c1

Standard InChI:  InChI=1S/C24H25ClF2N4O3S/c1-3-29(4-2)13-15-6-5-9-30(15)16-10-18(26)22(19(27)11-16)31-14-17(34-24(31)33)12-28-23(32)20-7-8-21(25)35-20/h5-11,17H,3-4,12-14H2,1-2H3,(H,28,32)/t17-/m0/s1

Standard InChI Key:  ZCSFEPCPVMQOQW-KRWDZBQOSA-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: 523.01

Molecular Weight (Monoisotopic): 522.1304

AlogP: 5.07

#Rotatable Bonds: 9

Polar Surface Area: 66.81

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.60

CX Basic pKa: 8.77

CX LogP: 4.96

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.83

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