ID: ALA3415990

Max Phase: Preclinical

Molecular Formula: C28H29ClN4O3S

Molecular Weight: 537.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)Cc1cc2ccccc2n1-c1ccc(N2C[C@H](CNC(=O)c3ccc(Cl)s3)OC2=O)cc1

Standard InChI:  InChI=1S/C28H29ClN4O3S/c1-3-31(4-2)17-22-15-19-7-5-6-8-24(19)33(22)21-11-9-20(10-12-21)32-18-23(36-28(32)35)16-30-27(34)25-13-14-26(29)37-25/h5-15,23H,3-4,16-18H2,1-2H3,(H,30,34)/t23-/m0/s1

Standard InChI Key:  JGSUMIZBVYXSPM-QHCPKHFHSA-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: 537.09

Molecular Weight (Monoisotopic): 536.1649

AlogP: 5.94

#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: 9.08

CX LogP: 5.70

CX LogD: 4.01

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.60

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