ID: ALA3416002

Max Phase: Preclinical

Molecular Formula: C24H26ClN5O3S2

Molecular Weight: 532.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(Cc2csc(-c3ccc(N4C[C@H](CNC(=O)c5ccc(Cl)s5)OC4=O)cc3)n2)CC1

Standard InChI:  InChI=1S/C24H26ClN5O3S2/c1-28-8-10-29(11-9-28)13-17-15-34-23(27-17)16-2-4-18(5-3-16)30-14-19(33-24(30)32)12-26-22(31)20-6-7-21(25)35-20/h2-7,15,19H,8-14H2,1H3,(H,26,31)/t19-/m0/s1

Standard InChI Key:  OZEMZPXPXUZPSB-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: 532.09

Molecular Weight (Monoisotopic): 531.1166

AlogP: 4.03

#Rotatable Bonds: 7

Polar Surface Area: 78.01

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.60

CX Basic pKa: 7.40

CX LogP: 3.70

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.50

Np Likeness Score: -2.21

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