4-(2-amino-6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl)phenol

ID: ALA4745914

Chembl Id: CHEMBL4745914

PubChem CID: 162649001

Max Phase: Preclinical

Molecular Formula: C14H10F3N3O

Molecular Weight: 293.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc2ccc(C(F)(F)F)cn2c1-c1ccc(O)cc1

Standard InChI:  InChI=1S/C14H10F3N3O/c15-14(16,17)9-3-6-11-19-13(18)12(20(11)7-9)8-1-4-10(21)5-2-8/h1-7,21H,18H2

Standard InChI Key:  SMPHIZIMCUNGCX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4745914

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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: 293.25

Molecular Weight (Monoisotopic): 293.0776

AlogP: 3.31

#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: 6.11

CX LogP: 2.67

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.72

Np Likeness Score: -1.06

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