ID: ALA3415991

Max Phase: Preclinical

Molecular Formula: C28H27ClN4O4S

Molecular Weight: 551.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC[C@H]1CN(c2ccc(-n3c(CN4CCOCC4)cc4ccccc43)cc2)C(=O)O1)c1ccc(Cl)s1

Standard InChI:  InChI=1S/C28H27ClN4O4S/c29-26-10-9-25(38-26)27(34)30-16-23-18-32(28(35)37-23)20-5-7-21(8-6-20)33-22(17-31-11-13-36-14-12-31)15-19-3-1-2-4-24(19)33/h1-10,15,23H,11-14,16-18H2,(H,30,34)/t23-/m0/s1

Standard InChI Key:  NNWKFHZISZUYFL-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: 551.07

Molecular Weight (Monoisotopic): 550.1442

AlogP: 4.93

#Rotatable Bonds: 7

Polar Surface Area: 76.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.60

CX Basic pKa: 6.43

CX LogP: 4.76

CX LogD: 4.72

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.35

Np Likeness Score: -1.69

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