5-(2,5-dihydro-1H-pyrrole-1-carbonyl)-2-hydroxy-3-(trifluoromethyl)benzonitrile

ID: ALA4744272

Chembl Id: CHEMBL4744272

PubChem CID: 162645875

Max Phase: Preclinical

Molecular Formula: C13H9F3N2O2

Molecular Weight: 282.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cc(C(=O)N2CC=CC2)cc(C(F)(F)F)c1O

Standard InChI:  InChI=1S/C13H9F3N2O2/c14-13(15,16)10-6-8(5-9(7-17)11(10)19)12(20)18-3-1-2-4-18/h1-2,5-6,19H,3-4H2

Standard InChI Key:  NKSZDQNCXVAZMK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4744272

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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: 282.22

Molecular Weight (Monoisotopic): 282.0616

AlogP: 2.29

#Rotatable Bonds: 1

Polar Surface Area: 64.33

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.98

CX Basic pKa: ┄

CX LogP: 2.06

CX LogD: 0.72

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -1.16

References

1. Uda J,Kobashi S,Ashizawa N,Matsumoto K,Iwanaga T.  (2021)  Novel monocyclic amide-linked phenol derivatives without mitochondrial toxicity have potent uric acid-lowering activity.,  40  [PMID:33684442] [10.1016/j.bmcl.2021.127900]

Source

Source(1):

• Scientific Literature