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ID: ALA257156
Max Phase: Preclinical
Molecular Formula: C27H40Cl2N2O4
Molecular Weight: 454.61
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): AG525E1
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1cc2c(cc1OC)[C@H](CCC[C@H]1c3cc(OC)c(OC)cc3CCN1C)N(C)CC2.Cl.Cl
Standard InChI: InChI=1S/C27H38N2O4.2ClH/c1-28-12-10-18-14-24(30-3)26(32-5)16-20(18)22(28)8-7-9-23-21-17-27(33-6)25(31-4)15-19(21)11-13-29(23)2;;/h14-17,22-23H,7-13H2,1-6H3;2*1H/t22-,23-;;/m0../s1
Standard InChI Key: ONUWCFFFUATGDI-YPSJUKSRSA-N
Associated Targets(Human)
Small conductance calcium-activated potassium channel protein 1 21 Activities
Small conductance calcium-activated potassium channel protein 2 20 Activities
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Small conductance calcium-activated potassium channel protein 3 139 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Histamine H3 receptor 10389 Activities
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Dopamine D2 receptor 23596 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: 454.61 | Molecular Weight (Monoisotopic): 454.2832 | AlogP: 4.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 43.40 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.55 | CX LogP: 4.25 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: 0.47 |
References
| 1. Graulich A, Lamy C, Alleva L, Dilly S, Chavatte P, Wouters J, Seutin V, Liégeois JF.. (2008) Bis-tetrahydroisoquinoline derivatives: AG525E1, a new step in the search for non-quaternary non-peptidic small conductance Ca(2+)-activated K(+) channel blockers., 18 (11): [PMID:18436444] [10.1016/j.bmcl.2008.03.069] |
Source
Source(1):