3-(4-methoxyphenyl)imidazo[1,2-a]pyridin-2-amine

ID: ALA4777703

Chembl Id: CHEMBL4777703

PubChem CID: 162644222

Max Phase: Preclinical

Molecular Formula: C14H13N3O

Molecular Weight: 239.28

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c(N)nc3ccccn23)cc1

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

Standard InChI Key:  MNCYUOVVWYBEPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777703

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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: 2.59

#Rotatable Bonds: 2

Polar Surface Area: 52.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.17

CX LogP: 1.93

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.33

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