ID: ALA3415988

Max Phase: Preclinical

Molecular Formula: C24H23ClF2N4O3S

Molecular Weight: 520.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC[C@H]1CN(c2c(F)cc(-n3cccc3CN3CCCC3)cc2F)C(=O)O1)c1ccc(Cl)s1

Standard InChI:  InChI=1S/C24H23ClF2N4O3S/c25-21-6-5-20(35-21)23(32)28-12-17-14-31(24(33)34-17)22-18(26)10-16(11-19(22)27)30-9-3-4-15(30)13-29-7-1-2-8-29/h3-6,9-11,17H,1-2,7-8,12-14H2,(H,28,32)/t17-/m0/s1

Standard InChI Key:  QMRKMAOJPAJBIJ-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: 520.99

Molecular Weight (Monoisotopic): 520.1147

AlogP: 4.82

#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: 8.26

CX LogP: 4.66

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.48

Np Likeness Score: -1.84

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