ID: ALA57988
Chembl Id: CHEMBL57988
PubChem CID: 14198593
Max Phase: Preclinical
Molecular Formula: C15H14ClNO
Molecular Weight: 259.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cc2c(cc1Cl)CNCC2c1ccccc1
Standard InChI: InChI=1S/C15H14ClNO/c16-14-6-11-8-17-9-13(12(11)7-15(14)18)10-4-2-1-3-5-10/h1-7,13,17-18H,8-9H2
Standard InChI Key: MGAQDUSMABIJCH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 259.74 | Molecular Weight (Monoisotopic): 259.0764 | AlogP: 3.28 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.26 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.61 | CX Basic pKa: 9.14 | CX LogP: 2.32 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.82 | Np Likeness Score: 0.48 |
| 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] |
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