ID: ALA334350
Chembl Id: CHEMBL334350
PubChem CID: 10448562
Max Phase: Preclinical
Molecular Formula: C16H16BrNO
Molecular Weight: 318.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCc2cc(Br)c(O)cc2[C@@H]1c1ccccc1
Standard InChI: InChI=1S/C16H16BrNO/c1-18-8-7-12-9-14(17)15(19)10-13(12)16(18)11-5-3-2-4-6-11/h2-6,9-10,16,19H,7-8H2,1H3/t16-/m0/s1
Standard InChI Key: FVMSCSAZMNXMPH-INIZCTEOSA-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: 318.21 | Molecular Weight (Monoisotopic): 317.0415 | AlogP: 3.73 | #Rotatable Bonds: 1 |
| 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: 8.30 | CX Basic pKa: 6.53 | CX LogP: 4.05 | CX LogD: 4.09 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: 0.33 |
| 1. 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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