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(R)-2-Amino-4-(4'-(2-propyloxazol-4-yl)-[1,1'-biphenyl]-4-yl)butan-1-ol hydrochloride ID: ALA4788098
Chembl Id: CHEMBL4788098
PubChem CID: 162669107
Max Phase: Preclinical
Molecular Formula: C22H27ClN2O2
Molecular Weight: 350.46
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CCCc1nc(-c2ccc(-c3ccc(CC[C@@H](N)CO)cc3)cc2)co1.Cl
Standard InChI: InChI=1S/C22H26N2O2.ClH/c1-2-3-22-24-21(15-26-22)19-11-9-18(10-12-19)17-7-4-16(5-8-17)6-13-20(23)14-25;/h4-5,7-12,15,20,25H,2-3,6,13-14,23H2,1H3;1H/t20-;/m1./s1
Standard InChI Key: PZYOQSNLCKIAGD-VEIFNGETSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 350.46Molecular Weight (Monoisotopic): 350.1994AlogP: 4.21#Rotatable Bonds: 8Polar Surface Area: 72.28Molecular Species: BASEHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 9.67CX LogP: 4.09CX LogD: 1.89Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.64Np Likeness Score: -0.05
References 1. Xiao Q,Hu M,Chen S,Shi Z,Hu J,Xie P,Yin D. (2020) Design and synthesis of analogues of the sphingosine-1-phosphate receptor 1 agonist IMMH001 with improved phosphorylation rate in human blood., 28 (21.0): [PMID:33065444 ] [10.1016/j.bmc.2020.115722 ]