SID24780459

ID: ALA1321271

Chembl Id: CHEMBL1321271

PubChem CID: 5750590

Max Phase: Preclinical

Molecular Formula: C15H14Cl2N2O

Molecular Weight: 309.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C)c(C)c1/C=C/C(=O)c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C15H14Cl2N2O/c1-9-12(10(2)19(3)18-9)6-7-15(20)13-5-4-11(16)8-14(13)17/h4-8H,1-3H3/b7-6+

Standard InChI Key:  ZTGHPXIQAQTMOD-VOTSOKGWSA-N

Alternative Forms

1. Parent:

   

   ALA1321271

   (E)-1-(2,4-dichlorophenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

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: 309.20

Molecular Weight (Monoisotopic): 308.0483

AlogP: 4.24

#Rotatable Bonds: 3

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.29

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.63

Np Likeness Score: -1.65

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays