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SID26670054 ID: ALA1313542
Chembl Id: CHEMBL1313542
PubChem CID: 16682610
Max Phase: Preclinical
Molecular Formula: C20H31N3O
Molecular Weight: 329.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: NC1=NC[C@H](Cc2ccc(O)cc2)N1CCCCC1CCCCC1
Standard InChI: InChI=1S/C20H31N3O/c21-20-22-15-18(14-17-9-11-19(24)12-10-17)23(20)13-5-4-8-16-6-2-1-3-7-16/h9-12,16,18,24H,1-8,13-15H2,(H2,21,22)/t18-/m0/s1
Standard InChI Key: NITXILIYZADBDB-SFHVURJKSA-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: 329.49Molecular Weight (Monoisotopic): 329.2467AlogP: 3.68#Rotatable Bonds: 7Polar Surface Area: 61.85Molecular Species: BASEHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 10.11CX Basic pKa: 11.43CX LogP: 3.99CX LogD: 2.17Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.75Np Likeness Score: 0.12
References 1. PubChem BioAssay data set,
