SID14747221

ID: ALA1518668

Chembl Id: CHEMBL1518668

PubChem CID: 2346899

Max Phase: Preclinical

Molecular Formula: C20H20N4O3

Molecular Weight: 364.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc(-c2ccc(OC)cc2)nc2c1c(C)nn2CCC#N

Standard InChI:  InChI=1S/C20H20N4O3/c1-4-27-20(25)16-12-17(14-6-8-15(26-3)9-7-14)22-19-18(16)13(2)23-24(19)11-5-10-21/h6-9,12H,4-5,11H2,1-3H3

Standard InChI Key:  ZRNZUXLLXPVUIP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1518668

   Ethyl 1-(2-cyanoethyl)-6-(4-methoxyphenyl)-3-methylpyrazolo[3,4-b]pyridine-4-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: 364.41

Molecular Weight (Monoisotopic): 364.1535

AlogP: 3.51

#Rotatable Bonds: 6

Polar Surface Area: 90.03

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.29

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays