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SID22413893 ID: ALA1388553
Chembl Id: CHEMBL1388553
PubChem CID: 15945748
Max Phase: Preclinical
Molecular Formula: C20H32ClN5O3
Molecular Weight: 371.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cl.Nc1ccc(N2CCN(CCCCN3C(=O)C4CCCN4C3=O)CC2)cc1.O
Standard InChI: InChI=1S/C20H29N5O2.ClH.H2O/c21-16-5-7-17(8-6-16)23-14-12-22(13-15-23)9-1-2-10-25-19(26)18-4-3-11-24(18)20(25)27;;/h5-8,18H,1-4,9-15,21H2;1H;1H2
Standard InChI Key: QWPTUXYDCKCCOH-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: 371.49Molecular Weight (Monoisotopic): 371.2321AlogP: 1.60#Rotatable Bonds: 6Polar Surface Area: 73.12Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 13.50CX Basic pKa: 8.30CX LogP: 1.12CX LogD: 0.16Aromatic Rings: 1Heavy Atoms: 27QED Weighted: 0.47Np Likeness Score: -1.14
References 1. PubChem BioAssay data set,
