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ID: ALA4214476
Max Phase: Preclinical
Molecular Formula: C19H24N8O2
Molecular Weight: 396.46
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CNc1ncc2c(-c3ccc(N4CCNCC4)nc3)nn(CC3OCCO3)c2n1
Standard InChI: InChI=1S/C19H24N8O2/c1-20-19-23-11-14-17(25-27(18(14)24-19)12-16-28-8-9-29-16)13-2-3-15(22-10-13)26-6-4-21-5-7-26/h2-3,10-11,16,21H,4-9,12H2,1H3,(H,20,23,24)
Standard InChI Key: GFFVAKKFWQHFLB-UHFFFAOYSA-N
Associated Targets(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
Properties Molecular Weight: 396.46Molecular Weight (Monoisotopic): 396.2022AlogP: 0.71#Rotatable Bonds: 5Polar Surface Area: 102.25Molecular Species: BASEHBA: 10HBD: 2#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: 8.77CX LogP: 1.06CX LogD: -0.32Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.65Np Likeness Score: -1.54
References 1. Myers SH, Temps C, Houston DR, Brunton VG, Unciti-Broceta A.. (2018) Development of Potent Inhibitors of Receptor Tyrosine Kinases by Ligand-Based Drug Design and Target-Biased Phenotypic Screening., 61 (5): [PMID:29466002 ] [10.1021/acs.jmedchem.7b01605 ]
