6-(((4-(Dimethylcarbamoyl)phenyl)amino)-3-hydroxypicolinoyl)glycine

ID: ALA5220246

Chembl Id: CHEMBL5220246

PubChem CID: 168298634

Max Phase: Preclinical

Molecular Formula: C17H18N4O5

Molecular Weight: 358.35

Names and Identifiers

Canonical SMILES:  CN(C)C(=O)c1ccc(Nc2ccc(O)c(C(=O)NCC(=O)O)n2)cc1

Standard InChI:  InChI=1S/C17H18N4O5/c1-21(2)17(26)10-3-5-11(6-4-10)19-13-8-7-12(22)15(20-13)16(25)18-9-14(23)24/h3-8,22H,9H2,1-2H3,(H,18,25)(H,19,20)(H,23,24)

Standard InChI Key:  ZBMILIUDWNGSSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220246

   ---

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: 358.35

Molecular Weight (Monoisotopic): 358.1277

AlogP: 1.05

#Rotatable Bonds: 6

Polar Surface Area: 131.86

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.35

CX Basic pKa: 3.50

CX LogP: 0.59

CX LogD: -2.14

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -1.17

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