ID: ALA4464038

Max Phase: Preclinical

Molecular Formula: C19H10Cl2N4O2S

Molecular Weight: 429.29

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(Cl)c(Cl)c1)CS2

Standard InChI:  InChI=1S/C19H10Cl2N4O2S/c20-13-6-5-10(8-14(13)21)15-9-28-19-23-22-17(25(19)24-15)12-7-11-3-1-2-4-16(11)27-18(12)26/h1-8H,9H2

Standard InChI Key:  ONUZJMSWJSUNIH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 429.29

Molecular Weight (Monoisotopic): 427.9902

AlogP: 4.72

#Rotatable Bonds: 2

Polar Surface Area: 73.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.43

Np Likeness Score: -1.40

References

1. Zhang L, Xu Z..  (2019)  Coumarin-containing hybrids and their anticancer activities.,  181  [PMID:31404864] [10.1016/j.ejmech.2019.111587]

2. Gonçalves GA, Spillere AR, das Neves GM, Kagami LP, von Poser GL, Canto RFS, Eifler-Lima V..  (2020)  Natural and synthetic coumarins as antileishmanial agents: A review.,  203  [PMID:32668302] [10.1016/j.ejmech.2020.112514]

3. Aggarwal R, Sumran G..  (2020)  An insight on medicinal attributes of 1,2,4-triazoles.,  205  [PMID:32771798] [10.1016/j.ejmech.2020.112652]

Source

Source(1):

• Scientific Literature