3-Hydroxy-6-(((5-nitropyridin-2-yl)amino)picolinoyl)glycine

ID: ALA5220094

Chembl Id: CHEMBL5220094

PubChem CID: 168298356

Max Phase: Preclinical

Molecular Formula: C13H11N5O6

Molecular Weight: 333.26

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)c1nc(Nc2ccc([N+](=O)[O-])cn2)ccc1O

Standard InChI:  InChI=1S/C13H11N5O6/c19-8-2-4-10(17-12(8)13(22)15-6-11(20)21)16-9-3-1-7(5-14-9)18(23)24/h1-5,19H,6H2,(H,15,22)(H,20,21)(H,14,16,17)

Standard InChI Key:  AUTPWJQNUXXRBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220094

   ---

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: 333.26

Molecular Weight (Monoisotopic): 333.0709

AlogP: 0.65

#Rotatable Bonds: 6

Polar Surface Area: 167.58

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.68

CX Basic pKa: 3.02

CX LogP: 1.11

CX LogD: -2.14

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.44

Np Likeness Score: -1.25

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