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(1R,2S)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol ID: ALA5219865
Chembl Id: CHEMBL5219865
PubChem CID: 156022739
Max Phase: Preclinical
Molecular Formula: C14H18BrN3O
Molecular Weight: 324.22
Associated Items:
Names and Identifiers Canonical SMILES: O[C@@H]1CCCC[C@H]1CNc1cc(Br)cc2[nH]ncc12
Standard InChI: InChI=1S/C14H18BrN3O/c15-10-5-12(11-8-17-18-13(11)6-10)16-7-9-3-1-2-4-14(9)19/h5-6,8-9,14,16,19H,1-4,7H2,(H,17,18)/t9-,14+/m0/s1
Standard InChI Key: KBSUKSFOQICUON-LKFCYVNXSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 324.22Molecular Weight (Monoisotopic): 323.0633AlogP: 3.29#Rotatable Bonds: 3Polar Surface Area: 60.94Molecular Species: NEUTRALHBA: 3HBD: 3#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.97CX Basic pKa: 3.26CX LogP: 2.31CX LogD: 2.31Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.81Np Likeness Score: -0.56
References 1. Ning XL, Li YZ, Huo C, Deng J, Gao C, Zhu KR, Wang M, Wu YX, Yu JL, Ren YL, Luo ZY, Li G, Chen Y, Wang SY, Peng C, Yang LL, Wang ZY, Wu Y, Qian S, Li GB.. (2021) X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease., 64 (12.0): [PMID:34110158 ] [10.1021/acs.jmedchem.1c00303 ]
