2,6-dihydroxy-N'-(1-(pyridin-2-yl)ethylidene)benzohydrazide

ID: ALA5270762

Chembl Id: CHEMBL5270762

Max Phase: Preclinical

Molecular Formula: C14H13N3O3

Molecular Weight: 271.28

Associated Items:

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=O)c1c(O)cccc1O)c1ccccn1

Standard InChI:  InChI=1S/C14H13N3O3/c1-9(10-5-2-3-8-15-10)16-17-14(20)13-11(18)6-4-7-12(13)19/h2-8,18-19H,1H3,(H,17,20)/b16-9+

Standard InChI Key:  NXNHTSYTFCZJMI-CXUHLZMHSA-N

Alternative Forms

  1. Parent:

    ALA5270762

    ---

Associated Targets(Human)

GNMT Tchem Glycine N-methyltransferase (70 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 271.28Molecular Weight (Monoisotopic): 271.0957AlogP: 1.65#Rotatable Bonds: 3
Polar Surface Area: 94.81Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 7.87CX Basic pKa: 2.87CX LogP: 2.67CX LogD: 2.54
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.58Np Likeness Score: -1.06

References

1. Kant R, Yang MH, Tseng CH, Yen CH, Li WY, Tyan YC, Chen M, Tzeng CC, Chen WC, You K, Wang WC, Chen YL, Chen YA..  (2021)  Discovery of an Orally Efficacious MYC Inhibitor for Liver Cancer Using a GNMT-Based High-Throughput Screening System and Structure-Activity Relationship Analysis.,  64  (13.0): [PMID:34132534] [10.1021/acs.jmedchem.1c00093]

Source