ID: ALA3127832

Max Phase: Preclinical

Molecular Formula: C21H16N2O4S2

Molecular Weight: 424.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2cc(C(=O)Nc3nc(-c4ccccc4)cs3)sc(=O)c2c1OC

Standard InChI:  InChI=1S/C21H16N2O4S2/c1-26-15-9-8-13-10-16(29-20(25)17(13)18(15)27-2)19(24)23-21-22-14(11-28-21)12-6-4-3-5-7-12/h3-11H,1-2H3,(H,22,23,24)

Standard InChI Key:  NIMDAALEQXDANU-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: 424.50

Molecular Weight (Monoisotopic): 424.0551

AlogP: 4.65

#Rotatable Bonds: 5

Polar Surface Area: 77.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.78

CX Basic pKa:

CX LogP: 4.62

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.30

References

1. Kaminskyy D, Kryshchyshyn A, Nektegayev I, Vasylenko O, Grellier P, Lesyk R..  (2014)  Isothiocoumarin-3-carboxylic acid derivatives: synthesis, anticancer and antitrypanosomal activity evaluation.,  75  [PMID:24530491] [10.1016/j.ejmech.2014.01.028]

Source

Source(1):

• Scientific Literature