SID104221961

ID: ALA3187891

Chembl Id: CHEMBL3187891

Cas Number: 1386328-45-5

PubChem CID: 49852191

Max Phase: Preclinical

Molecular Formula: C20H17N3O2

Molecular Weight: 331.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)Nc2cccc(NC(=O)c3ccncc3)c2)c1

Standard InChI:  InChI=1S/C20H17N3O2/c1-14-4-2-5-16(12-14)20(25)23-18-7-3-6-17(13-18)22-19(24)15-8-10-21-11-9-15/h2-13H,1H3,(H,22,24)(H,23,25)

Standard InChI Key:  KCZVRYSHVOQAAB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3187891

   N-(3-(3-methylbenzamido)phenyl)isonicotinamide

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: 331.38

Molecular Weight (Monoisotopic): 331.1321

AlogP: 3.89

#Rotatable Bonds: 4

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.28

CX LogP: 3.45

CX LogD: 3.45

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.76

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

2. Flaherty DP, Simpson DS, Miller M, Maki BE, Zou B, Shi J, Wu M, McManus OB, Aubé J, Li M, Golden JE..  (2014)  Potent and selective inhibitors of the TASK-1 potassium channel through chemical optimization of a bis-amide scaffold.,  24  (16): [PMID:25017033] [10.1016/j.bmcl.2014.06.032]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays