N-((3-Hydroxy-6-phenylpyridin-2-yl)carbonyl)glycine

ID: ALA5219094

Chembl Id: CHEMBL5219094

PubChem CID: 168299160

Max Phase: Preclinical

Molecular Formula: C14H12N2O4

Molecular Weight: 272.26

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)c1nc(-c2ccccc2)ccc1O

Standard InChI:  InChI=1S/C14H12N2O4/c17-11-7-6-10(9-4-2-1-3-5-9)16-13(11)14(20)15-8-12(18)19/h1-7,17H,8H2,(H,15,20)(H,18,19)

Standard InChI Key:  FIYSGGPIPRQSEQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219094

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 272.26

Molecular Weight (Monoisotopic): 272.0797

AlogP: 1.27

#Rotatable Bonds: 4

Polar Surface Area: 99.52

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.33

CX Basic pKa: 1.76

CX LogP: 1.87

CX LogD: -1.50

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -0.72

References

1. Shishodia S, Demetriades M, Zhang D, Tam NY, Maheswaran P, Clunie-O'Connor C, Tumber A, Leung IKH, Ng YM, Leissing TM, El-Sagheer AH, Salah E, Brown T, Aik WS, McDonough MA, Schofield CJ..  (2021)  Structure-Based Design of Selective Fat Mass and Obesity Associated Protein (FTO) Inhibitors.,  64  (22.0): [PMID:34762429] [10.1021/acs.jmedchem.1c01204]

Source

Source(1):

• Scientific Literature