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TCMDC-124495 ID: ALA532452
Chembl Id: CHEMBL532452
PubChem CID: 2126848
Max Phase: Preclinical
Molecular Formula: C28H29N5O2
Molecular Weight: 467.57
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: TCMDC-124495 | TCMDC-124495 | TCMDC-124495|MLS002171124|SMR001251423|CHEMBL532452|BDBM79268|cid_2126848|HMS3077N24|Z26393441|N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-(4-pyridyl)cinchoninamide|N-[4-[[2-(diethylamino)ethylamino]-oxomethyl]phenyl]-2-pyridin-4-yl-4-quinolinecarboxamide|N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-pyridin-4-yl-quinoline-4-carboxamide|N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-2-pyridin-4-ylquinoline-4-carboxamide
Canonical SMILES: CCN(CC)CCNC(=O)c1ccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc1
Standard InChI: InChI=1S/C28H29N5O2/c1-3-33(4-2)18-17-30-27(34)21-9-11-22(12-10-21)31-28(35)24-19-26(20-13-15-29-16-14-20)32-25-8-6-5-7-23(24)25/h5-16,19H,3-4,17-18H2,1-2H3,(H,30,34)(H,31,35)
Standard InChI Key: QZXSTQQPLVADHR-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 467.57Molecular Weight (Monoisotopic): 467.2321AlogP: 4.62#Rotatable Bonds: 9Polar Surface Area: 87.22Molecular Species: BASEHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.04CX LogP: 3.84CX LogD: 2.20Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.38Np Likeness Score: -1.64
References 1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF.. (2010) Thousands of chemical starting points for antimalarial lead identification., 465 (7296): [PMID:20485427 ] [10.1038/nature09107 ] 2. PubChem BioAssay data set, 3. St. Jude Leishmania screening dataset., [10.6019/CHEMBL3433997 ]
