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ID: ALA104141
Max Phase: Preclinical
Molecular Formula: C21H25NO2
Molecular Weight: 323.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCN1Cc2c(C)cccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
Standard InChI: InChI=1S/C21H25NO2/c1-3-9-22-12-17-13(2)5-4-6-15(17)21-16-11-20(24)19(23)10-14(16)7-8-18(21)22/h4-6,10-11,18,21,23-24H,3,7-9,12H2,1-2H3/t18-,21-/m1/s1
Standard InChI Key: IURHNFGBYOFFDB-WIYYLYMNSA-N
Associated Targets(non-human)
Drd2 Dopamine D2 receptor (7893 Activities)
Drd1 Dopamine D1 receptor (1900 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: 323.44 | Molecular Weight (Monoisotopic): 323.1885 | AlogP: 4.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.57 | CX Basic pKa: 8.44 | CX LogP: 4.55 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: 0.60 |
References
| 1. Wilcox RE, Huang WH, Brusniak MY, Wilcox DM, Pearlman RS, Teeter MM, DuRand CJ, Wiens BL, Neve KA.. (2000) CoMFA-based prediction of agonist affinities at recombinant wild type versus serine to alanine point mutated D2 dopamine receptors., 43 (16): [PMID:10956209] [10.1021/jm990526y] |
| 2. 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):