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SID24799497 ID: ALA1506582
Chembl Id: CHEMBL1506582
PubChem CID: 16191168
Max Phase: Preclinical
Molecular Formula: C25H29N3O2
Molecular Weight: 403.53
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: OC(COc1ccccc1CNCc1cccnc1)CN1CCc2ccccc2C1
Standard InChI: InChI=1S/C25H29N3O2/c29-24(18-28-13-11-21-7-1-2-9-23(21)17-28)19-30-25-10-4-3-8-22(25)16-27-15-20-6-5-12-26-14-20/h1-10,12,14,24,27,29H,11,13,15-19H2
Standard InChI Key: GPSNMKHKYIJJGG-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: 403.53Molecular Weight (Monoisotopic): 403.2260AlogP: 3.17#Rotatable Bonds: 9Polar Surface Area: 57.62Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.17CX LogP: 3.03CX LogD: 1.93Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.57Np Likeness Score: -1.32
References 1. PubChem BioAssay data set,
