ID: ALA241698

Max Phase: Preclinical

Molecular Formula: C18H14N6OS2

Molecular Weight: 394.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(SCc2nc(-c3cccs3)no2)nnc1-c1c[nH]c2ccccc12

Standard InChI:  InChI=1S/C18H14N6OS2/c1-24-17(12-9-19-13-6-3-2-5-11(12)13)21-22-18(24)27-10-15-20-16(23-25-15)14-7-4-8-26-14/h2-9,19H,10H2,1H3

Standard InChI Key:  QZKZBBMMCNKKQM-UHFFFAOYSA-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: 394.49

Molecular Weight (Monoisotopic): 394.0671

AlogP: 4.37

#Rotatable Bonds: 5

Polar Surface Area: 85.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.17

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: -2.69

References

1. Hirayama K, Aoki S, Nishikawa K, Matsumoto T, Wada K..  (2007)  Identification of novel chemical inhibitors for ubiquitin C-terminal hydrolase-L3 by virtual screening.,  15  (21): [PMID:17761421] [10.1016/j.bmc.2007.07.016]

2. Rodrigues T, Moreira R, Gut J, Rosenthal PJ, O Neill PM, Biagini GA, Lopes F, dos Santos DJ, Guedes RC..  (2011)  Identification of new antimalarial leads by use of virtual screening against cytochrome bc₁.,  19  (21): [PMID:21958736] [10.1016/j.bmc.2011.09.004]

Source

Source(1):

• Scientific Literature