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2,4-diamino-N-benzylpteridine-6-carboxamide ID: ALA5198855
Chembl Id: CHEMBL5198855
PubChem CID: 168288163
Max Phase: Preclinical
Molecular Formula: C14H13N7O
Molecular Weight: 295.31
Associated Items:
Names and Identifiers Canonical SMILES: Nc1nc(N)c2nc(C(=O)NCc3ccccc3)cnc2n1
Standard InChI: InChI=1S/C14H13N7O/c15-11-10-12(21-14(16)20-11)17-7-9(19-10)13(22)18-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,18,22)(H4,15,16,17,20,21)
Standard InChI Key: WLYXRTNAMJDXRJ-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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: 295.31Molecular Weight (Monoisotopic): 295.1182AlogP: 0.51#Rotatable Bonds: 3Polar Surface Area: 132.70Molecular Species: NEUTRALHBA: 7HBD: 3#RO5 Violations: ┄HBA (Lipinski): 8HBD (Lipinski): 5#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.62CX Basic pKa: 2.96CX LogP: 0.50CX LogD: 0.50Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.64Np Likeness Score: -1.11
References 1. Pöhner I, Quotadamo A, Panecka-Hofman J, Luciani R, Santucci M, Linciano P, Landi G, Di Pisa F, Dello Iacono L, Pozzi C, Mangani S, Gul S, Witt G, Ellinger B, Kuzikov M, Santarem N, Cordeiro-da-Silva A, Costi MP, Venturelli A, Wade RC.. (2022) Multitarget, Selective Compound Design Yields Potent Inhibitors of a Kinetoplastid Pteridine Reductase 1., 65 (13.0): [PMID:35675511 ] [10.1021/acs.jmedchem.2c00232 ]
