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SID49720583 ID: ALA1525347
Chembl Id: CHEMBL1525347
PubChem CID: 24791318
Max Phase: Preclinical
Molecular Formula: C22H28N6O
Molecular Weight: 392.51
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCn1cc(CN2CCC(n3nccc3NC(=O)Cc3ccccc3)CC2)cn1
Standard InChI: InChI=1S/C22H28N6O/c1-2-27-17-19(15-24-27)16-26-12-9-20(10-13-26)28-21(8-11-23-28)25-22(29)14-18-6-4-3-5-7-18/h3-8,11,15,17,20H,2,9-10,12-14,16H2,1H3,(H,25,29)
Standard InChI Key: YPTJTPYJCCXNCC-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: 392.51Molecular Weight (Monoisotopic): 392.2325AlogP: 3.12#Rotatable Bonds: 7Polar Surface Area: 67.98Molecular Species: NEUTRALHBA: 6HBD: 1#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.04CX Basic pKa: 7.58CX LogP: 2.10CX LogD: 1.70Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.67Np Likeness Score: -2.35
References 1. PubChem BioAssay data set,