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ID: ALA3120682
Max Phase: Preclinical
Molecular Formula: C27H32N2O4
Molecular Weight: 448.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1N1CCN(CCCCOc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
Standard InChI: InChI=1S/C27H32N2O4/c1-31-25-10-3-2-9-24(25)29-16-14-28(15-17-29)13-4-5-18-32-20-11-12-22-21-7-6-8-23(21)27(30)33-26(22)19-20/h2-3,9-12,19H,4-8,13-18H2,1H3
Standard InChI Key: ZOEBHIRPMYPPES-UHFFFAOYSA-N
Associated Targets(non-human)
Histamine H1 receptor 2054 Activities
Dopamine D3 receptor 1050 Activities
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Dopamine D2 receptor 7893 Activities
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Serotonin 2a (5-HT2a) receptor 3540 Activities
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Serotonin 1a (5-HT1a) receptor 8655 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: 448.56 | Molecular Weight (Monoisotopic): 448.2362 | AlogP: 4.27 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.05 | CX LogP: 4.48 | CX LogD: 3.74 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.38 | Np Likeness Score: -0.93 |
References
| 1. Chen Y, Lan Y, Wang S, Zhang H, Xu X, Liu X, Yu M, Liu BF, Zhang G.. (2014) Synthesis and evaluation of new coumarin derivatives as potential atypical antipsychotics., 74 [PMID:24487191] [10.1016/j.ejmech.2014.01.012] |
Source
Source(1):