4-(2-amino-7-methylimidazo[1,2-a]pyridin-3-yl)phenol

ID: ALA4781213

Chembl Id: CHEMBL4781213

PubChem CID: 162662376

Max Phase: Preclinical

Molecular Formula: C14H13N3O

Molecular Weight: 239.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccn2c(-c3ccc(O)cc3)c(N)nc2c1

Standard InChI:  InChI=1S/C14H13N3O/c1-9-6-7-17-12(8-9)16-14(15)13(17)10-2-4-11(18)5-3-10/h2-8,18H,15H2,1H3

Standard InChI Key:  MUCQSAHJCJDIRZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4781213

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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: 239.28

Molecular Weight (Monoisotopic): 239.1059

AlogP: 2.60

#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: 6.20

CX LogP: 2.30

CX LogD: 2.28

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.69

Np Likeness Score: -0.77

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