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

ID: ALA4746931

Chembl Id: CHEMBL4746931

PubChem CID: 162649303

Max Phase: Preclinical

Molecular Formula: C13H11N3O

Molecular Weight: 225.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc2ccccn2c1-c1ccc(O)cc1

Standard InChI:  InChI=1S/C13H11N3O/c14-13-12(9-4-6-10(17)7-5-9)16-8-2-1-3-11(16)15-13/h1-8,17H,14H2

Standard InChI Key:  YAVLEYZGIQRBDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4746931

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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: 225.25

Molecular Weight (Monoisotopic): 225.0902

AlogP: 2.29

#Rotatable Bonds: 1

Polar Surface Area: 63.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.01

CX Basic pKa: 6.17

CX LogP: 1.79

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.67

Np Likeness Score: -1.02

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