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SID22414285 ID: ALA1340146
Chembl Id: CHEMBL1340146
PubChem CID: 1017805
Max Phase: Preclinical
Molecular Formula: C18H18BrN3O2
Molecular Weight: 388.27
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(C)n(Cc2ccc(C(=O)Nc3ccc(Br)cc3C)o2)n1
Standard InChI: InChI=1S/C18H18BrN3O2/c1-11-8-14(19)4-6-16(11)20-18(23)17-7-5-15(24-17)10-22-13(3)9-12(2)21-22/h4-9H,10H2,1-3H3,(H,20,23)
Standard InChI Key: ZHLZILZVGZCQNG-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: 388.27Molecular Weight (Monoisotopic): 387.0582AlogP: 4.46#Rotatable Bonds: 4Polar Surface Area: 60.06Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 3.34CX LogP: 3.81CX LogD: 3.81Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.72Np Likeness Score: -2.67
References 1. PubChem BioAssay data set, 2. Li Z, Cai G, Fang F, Li W, Fan M, Lian J, Qiu Y, Xu X, Lv X, Li Y, Zheng R, Wang Y, Li Z, Zhang G, Liu Z, Huang Z, Zhang L.. (2021) Discovery of Novel and Potent N -Methyl-d-aspartate Receptor Positive Allosteric Modulators with Antidepressant-like Activity in Rodent Models., 64 (9.0): [PMID:33934604 ] [10.1021/acs.jmedchem.0c02018 ]
