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ID: ALA106836
Max Phase: Preclinical
Molecular Formula: C17H17NO3
Molecular Weight: 283.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
Standard InChI: InChI=1S/C17H17NO3/c19-11-3-1-10-8-18-14-4-2-9-5-15(20)16(21)7-13(9)17(14)12(10)6-11/h1,3,5-7,14,17-21H,2,4,8H2/t14-,17-/m1/s1
Standard InChI Key: CHIBSDMOHJPZGC-RHSMWYFYSA-N
Associated Targets(non-human)
Drd1 Dopamine D1 receptor (1900 Activities)
Drd2 Dopamine D2 receptor (7893 Activities)
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Adcy5 Adenylate cyclase type V (89 Activities)
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Drd1 Dopamine receptors; D1 & D2 (258 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 283.33 | Molecular Weight (Monoisotopic): 283.1208 | AlogP: 2.35 | #Rotatable Bonds: 0 |
| Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.39 | CX Basic pKa: 8.81 | CX LogP: 2.08 | CX LogD: 0.99 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: 1.39 |
References
| 1. Knoerzer TA, Watts VJ, Nichols DE, Mailman RB.. (1995) Synthesis and biological evaluation of a series of substituted benzo[a]phenanthridines as agonists at D1 and D2 dopamine receptors., 38 (16): [PMID:7636869] [10.1021/jm00016a009] |
Source
Source(1):