ID: ALA3318701

Max Phase: Preclinical

Molecular Formula: C25H23ClN4OS

Molecular Weight: 463.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=C/C=C/c2ccccc2)NC(=S)N1CCCCNc1ccnc2cc(Cl)ccc12

Standard InChI:  InChI=1S/C25H23ClN4OS/c26-19-11-12-20-21(13-15-28-23(20)17-19)27-14-4-5-16-30-24(31)22(29-25(30)32)10-6-9-18-7-2-1-3-8-18/h1-3,6-13,15,17H,4-5,14,16H2,(H,27,28)(H,29,32)/b9-6+,22-10-

Standard InChI Key:  QIIKGZDLSWQVHB-DDIODMMUSA-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: 463.01

Molecular Weight (Monoisotopic): 462.1281

AlogP: 5.39

#Rotatable Bonds: 8

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: 4.93

CX LogD: 4.69

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: -1.18

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