4-(2-(methylamino)imidazo[1,2-a]pyridin-3-yl)phenol

ID: ALA4755647

Chembl Id: CHEMBL4755647

PubChem CID: 162655788

Max Phase: Preclinical

Molecular Formula: C14H13N3O

Molecular Weight: 239.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNc1nc2ccccn2c1-c1ccc(O)cc1

Standard InChI:  InChI=1S/C14H13N3O/c1-15-14-13(10-5-7-11(18)8-6-10)17-9-3-2-4-12(17)16-14/h2-9,15,18H,1H3

Standard InChI Key:  ONWWLRMGUGCQPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4755647

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 239.28

Molecular Weight (Monoisotopic): 239.1059

AlogP: 2.75

#Rotatable Bonds: 2

Polar Surface Area: 49.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.00

CX Basic pKa: 5.12

CX LogP: 2.09

CX LogD: 2.09

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.72

Np Likeness Score: -1.15

References

1. Engström O,Belda O,Kullman-Magnusson M,Rapp M,Böhm K,Paul R,Henderson I,Derbyshire D,Karlström S,Parkes KEB,Zhao H.  (2020)  Discovery of USP7 small-molecule allosteric inhibitors.,  30  (20): [PMID:32781219] [10.1016/j.bmcl.2020.127471]

Source

Source(1):

• Scientific Literature