SID125269079

ID: ALA2133525

Chembl Id: CHEMBL2133525

PubChem CID: 53364507

Max Phase: Preclinical

Molecular Formula: C26H24N4O2

Molecular Weight: 424.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCN(C(=O)Oc3ccc(-c4ccccc4)cn3)CC2)c2ccccc2n1

Standard InChI:  InChI=1S/C26H24N4O2/c1-19-17-24(22-9-5-6-10-23(22)28-19)29-13-15-30(16-14-29)26(31)32-25-12-11-21(18-27-25)20-7-3-2-4-8-20/h2-12,17-18H,13-16H2,1H3

Standard InChI Key:  UJAPZGDOBGLQJC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2133525

   5-Phenylpyridin-2-yl 4-(2-methylquinolin-4-yl)piperazine-1-carboxylate

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: 424.50

Molecular Weight (Monoisotopic): 424.1899

AlogP: 4.93

#Rotatable Bonds: 3

Polar Surface Area: 58.56

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.68

CX LogP: 4.75

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -1.30

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays