ID: ALA60706
Chembl Id: CHEMBL60706
PubChem CID: 14198586
Max Phase: Preclinical
Molecular Formula: C17H18ClNO
Molecular Weight: 287.79
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCc2cc(Cl)c(O)cc2C1Cc1ccccc1
Standard InChI: InChI=1S/C17H18ClNO/c1-19-8-7-13-10-15(18)17(20)11-14(13)16(19)9-12-5-3-2-4-6-12/h2-6,10-11,16,20H,7-9H2,1H3
Standard InChI Key: JHDHNKDQVCVUJN-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 287.79 | Molecular Weight (Monoisotopic): 287.1077 | AlogP: 3.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 23.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.36 | CX Basic pKa: 7.47 | CX LogP: 3.85 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.91 | Np Likeness Score: 0.64 |
| 1. Charifson PS, Wyrick SD, Hoffman AJ, Simmons RM, Bowen JP, McDougald DL, Mailman RB.. (1988) Synthesis and pharmacological characterization of 1-phenyl-, 4-phenyl-, and 1-benzyl-1,2,3,4-tetrahydroisoquinolines as dopamine receptor ligands., 31 (10): [PMID:3050089] [10.1021/jm00118a012] |
| 2. Hoffman B, Cho SJ, Zheng W, Wyrick S, Nichols DE, Mailman RB, Tropsha A.. (1999) Quantitative structure-activity relationship modeling of dopamine D(1) antagonists using comparative molecular field analysis, genetic algorithms-partial least-squares, and K nearest neighbor methods., 42 (17): [PMID:10464009] [10.1021/jm980415j] |
| 3. Minor DL, Wyrick SD, Charifson PS, Watts VJ, Nichols DE, Mailman RB.. (1994) Synthesis and molecular modeling of 1-phenyl-1,2,3,4-tetrahydroisoquinolines and related 5,6,8,9-tetrahydro-13bH-dibenzo[a,h]quinolizines as D1 dopamine antagonists., 37 (25): [PMID:7996543] [10.1021/jm00051a008] |
| 4. Berenguer I, El Aouad N, Andujar S, Romero V, Suvire F, Freret T, Bermejo A, Ivorra MD, Enriz RD, Boulouard M, Cabedo N, Cortes D.. (2009) Tetrahydroisoquinolines as dopaminergic ligands: 1-Butyl-7-chloro-6-hydroxy-tetrahydroisoquinoline, a new compound with antidepressant-like activity in mice., 17 (14): [PMID:19540762] [10.1016/j.bmc.2009.05.079] |
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