ID: ALA3318700

Max Phase: Preclinical

Molecular Formula: C24H21ClN4OS

Molecular Weight: 448.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/C=C/c2ccccc2)NC(=S)N1CCCNc1ccnc2cc(Cl)ccc12

Standard InChI:  InChI=1S/C24H21ClN4OS/c25-18-10-11-19-20(12-14-27-22(19)16-18)26-13-5-15-29-23(30)21(28-24(29)31)9-4-8-17-6-2-1-3-7-17/h1-4,6-12,14,16H,5,13,15H2,(H,26,27)(H,28,31)/b8-4+,21-9-

Standard InChI Key:  FJQHYTZIVWMXOS-PQUXISTMSA-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: 448.98

Molecular Weight (Monoisotopic): 448.1125

AlogP: 5.00

#Rotatable Bonds: 7

Polar Surface Area: 57.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.29

CX Basic pKa: 7.31

CX LogP: 4.41

CX LogD: 4.17

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: -1.22

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