SID498877

ID: ALA1980649

Chembl Id: CHEMBL1980649

PubChem CID: 367736

Max Phase: Preclinical

Molecular Formula: C19H14ClN5O3S

Molecular Weight: 427.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)Nc1cccc2c(=O)[nH][nH]c(=O)c12

Standard InChI:  InChI=1S/C19H14ClN5O3S/c1-9-15(29-19(21-9)22-11-7-5-10(20)6-8-11)18(28)23-13-4-2-3-12-14(13)17(27)25-24-16(12)26/h2-8H,1H3,(H,21,22)(H,23,28)(H,24,26)(H,25,27)

Standard InChI Key:  LZDPIGUMKFXQTJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1980649

   2-(4-Chloroanilino)-N-(1,4-dihydroxy-5-phthalazinyl)-4-methyl-1,3-thiazole-5-carboxamide

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

Calculated Properties

Molecular Weight: 427.87

Molecular Weight (Monoisotopic): 427.0506

AlogP: 3.63

#Rotatable Bonds: 4

Polar Surface Area: 119.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.93

CX Basic pKa: 0.92

CX LogP: 3.51

CX LogD: 3.41

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.40

Np Likeness Score: -1.78

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays