3-Hydroxy-6-(((4-(methoxycarbonyl)phenyl)amino)picolinoyl)glycine

ID: ALA5219099

Chembl Id: CHEMBL5219099

PubChem CID: 168299165

Max Phase: Preclinical

Molecular Formula: C16H15N3O6

Molecular Weight: 345.31

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H15N3O6/c1-25-16(24)9-2-4-10(5-3-9)18-12-7-6-11(20)14(19-12)15(23)17-8-13(21)22/h2-7,20H,8H2,1H3,(H,17,23)(H,18,19)(H,21,22)

Standard InChI Key:  YUZYOYPFOLXCFW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219099

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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: 345.31

Molecular Weight (Monoisotopic): 345.0961

AlogP: 1.13

#Rotatable Bonds: 6

Polar Surface Area: 137.85

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.31

CX Basic pKa: 3.42

CX LogP: 1.35

CX LogD: -1.43

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.57

Np Likeness Score: -0.74

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