SID24810923

ID: ALA1520830

Chembl Id: CHEMBL1520830

PubChem CID: 1520389

Max Phase: Preclinical

Molecular Formula: C23H21N5O2S

Molecular Weight: 431.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCN(c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)CC2)c2ccccc2n1

Standard InChI:  InChI=1S/C23H21N5O2S/c1-16-14-22(19-4-2-3-5-20(19)24-16)26-10-12-27(13-11-26)23-25-21(15-31-23)17-6-8-18(9-7-17)28(29)30/h2-9,14-15H,10-13H2,1H3

Standard InChI Key:  FLEYBKKTQCGMNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1520830

   2-Methyl-4-{4-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]piperazin-1-yl}quinoline

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: 431.52

Molecular Weight (Monoisotopic): 431.1416

AlogP: 4.90

#Rotatable Bonds: 4

Polar Surface Area: 75.40

Molecular Species: BASE

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 5.42

CX LogD: 4.24

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.34

Np Likeness Score: -1.80

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays