ID: ALA3318699

Max Phase: Preclinical

Molecular Formula: C23H19ClN4OS

Molecular Weight: 434.95

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/C=C/c2ccccc2)NC(=S)N1CCNc1ccnc2cc(Cl)ccc12

Standard InChI:  InChI=1S/C23H19ClN4OS/c24-17-9-10-18-19(11-12-25-21(18)15-17)26-13-14-28-22(29)20(27-23(28)30)8-4-7-16-5-2-1-3-6-16/h1-12,15H,13-14H2,(H,25,26)(H,27,30)/b7-4+,20-8-

Standard InChI Key:  OCBGADJEGSPFQM-FJASIERCSA-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: 434.95

Molecular Weight (Monoisotopic): 434.0968

AlogP: 4.61

#Rotatable Bonds: 6

Polar Surface Area: 57.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.29

CX Basic pKa: 7.30

CX LogP: 4.35

CX LogD: 4.12

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.26

References

1. Raj R, Mehra V, Gut J, Rosenthal PJ, Wicht KJ, Egan TJ, Hopper M, Wrischnik LA, Land KM, Kumar V..  (2014)  Discovery of highly selective 7-chloroquinoline-thiohydantoins with potent antimalarial activity.,  84  [PMID:25038484] [10.1016/j.ejmech.2014.07.048]

Source

Source(1):

• Scientific Literature