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(3-Hydroxy-6-(naphthalen-2-ylamino)picolinoyl)glycine ID: ALA5218469
PubChem CID: 168298421
Max Phase: Preclinical
Molecular Formula: C18H15N3O4
Molecular Weight: 337.34
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CNC(=O)c1nc(Nc2ccc3ccccc3c2)ccc1O
Standard InChI: InChI=1S/C18H15N3O4/c22-14-7-8-15(21-17(14)18(25)19-10-16(23)24)20-13-6-5-11-3-1-2-4-12(11)9-13/h1-9,22H,10H2,(H,19,25)(H,20,21)(H,23,24)
Standard InChI Key: OJQZLQYFPJDTIB-UHFFFAOYSA-N
Molfile:
RDKit 2D
25 27 0 0 0 0 0 0 0 0999 V2000
7.1949 -20.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9093 -20.2952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.6238 -20.7077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3383 -20.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0527 -20.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3383 -19.4702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4804 -20.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1949 -21.5326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4853 -19.4691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0589 -20.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7731 -20.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0562 -19.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7747 -19.0553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2018 -19.0601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3459 -20.7135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6300 -20.3035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 -19.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2040 -20.3120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 -20.7181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1983 -19.4827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9112 -19.0723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 -18.2517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1991 -17.8405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4856 -18.2559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4891 -19.0752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
4 6 2 0
1 7 1 0
1 8 2 0
7 9 2 0
9 13 1 0
12 10 1 0
10 11 2 0
11 7 1 0
12 13 2 0
9 14 1 0
10 15 1 0
15 16 1 0
16 17 2 0
17 21 1 0
20 18 1 0
18 19 2 0
19 16 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 20 2 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 337.34Molecular Weight (Monoisotopic): 337.1063AlogP: 2.50#Rotatable Bonds: 5Polar Surface Area: 111.55Molecular Species: ACIDHBA: 5HBD: 4#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.43CX Basic pKa: 3.72CX LogP: 2.13CX LogD: -0.44Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.57Np Likeness Score: -0.80
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 ]