ID: ALA135318
Chembl Id: CHEMBL135318
PubChem CID: 11777127
Max Phase: Preclinical
Molecular Formula: C16H17NO2
Molecular Weight: 255.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1CCc2cc(O)c(O)cc2C1c1ccccc1
Standard InChI: InChI=1S/C16H17NO2/c1-17-8-7-12-9-14(18)15(19)10-13(12)16(17)11-5-3-2-4-6-11/h2-6,9-10,16,18-19H,7-8H2,1H3
Standard InChI Key: MLHHCALLRFUZLA-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: 255.32 | Molecular Weight (Monoisotopic): 255.1259 | AlogP: 2.68 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.41 | CX Basic pKa: 7.67 | CX LogP: 2.96 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.77 | Np Likeness Score: 0.51 |
| 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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