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

ID: ALA4787231

Chembl Id: CHEMBL4787231

PubChem CID: 162667524

Max Phase: Preclinical

Molecular Formula: C16H17N3O

Molecular Weight: 267.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)Nc1nc2ccccn2c1-c1ccc(O)cc1

Standard InChI:  InChI=1S/C16H17N3O/c1-11(2)17-16-15(12-6-8-13(20)9-7-12)19-10-4-3-5-14(19)18-16/h3-11,17,20H,1-2H3

Standard InChI Key:  KPRMDZKEUJUSHL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4787231

   ---

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: 267.33

Molecular Weight (Monoisotopic): 267.1372

AlogP: 3.53

#Rotatable Bonds: 3

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: 5.10

CX LogP: 2.86

CX LogD: 2.86

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -1.22

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