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SID49643705 ID: ALA1550063
Chembl Id: CHEMBL1550063
PubChem CID: 2902208
Max Phase: Preclinical
Molecular Formula: C18H26BrClN2O3
Molecular Weight: 397.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)C1CCCN(CCC(=O)Nc2ccc(Br)c(C)c2)C1.Cl
Standard InChI: InChI=1S/C18H25BrN2O3.ClH/c1-3-24-18(23)14-5-4-9-21(12-14)10-8-17(22)20-15-6-7-16(19)13(2)11-15;/h6-7,11,14H,3-5,8-10,12H2,1-2H3,(H,20,22);1H
Standard InChI Key: XVWOIYNMJPXWHU-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: 397.31Molecular Weight (Monoisotopic): 396.1049AlogP: 3.36#Rotatable Bonds: 6Polar Surface Area: 58.64Molecular Species: BASEHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.78CX LogP: 3.35CX LogD: 1.96Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.75Np Likeness Score: -1.85
References 1. PubChem BioAssay data set,
