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ID: ALA3127383
Max Phase: Preclinical
Molecular Formula: C35H38N4O2
Molecular Weight: 546.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)[nH]c1c(CC=C(C)C)c(O)c(/C=N/CCCNc3c4c(nc5ccccc35)CCCC4)cc12
Standard InChI: InChI=1S/C35H38N4O2/c1-22(2)13-15-28-34-29(25-16-14-24(41-3)20-32(25)39-34)19-23(35(28)40)21-36-17-8-18-37-33-26-9-4-6-11-30(26)38-31-12-7-5-10-27(31)33/h4,6,9,11,13-14,16,19-21,39-40H,5,7-8,10,12,15,17-18H2,1-3H3,(H,37,38)/b36-21+
Standard InChI Key: CTJAAWWQYIKUKG-QLQYKETESA-N
Associated Targets(Human)
Butyrylcholinesterase 7174 Activities
Associated Targets(non-human)
NG108-15 132 Activities
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C6 2371 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: 546.72 | Molecular Weight (Monoisotopic): 546.2995 | AlogP: 7.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 82.53 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.16 | CX Basic pKa: 8.98 | CX LogP: 6.05 | CX LogD: 5.65 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.10 | Np Likeness Score: 0.20 |
References
| 1. Thiratmatrakul S, Yenjai C, Waiwut P, Vajragupta O, Reubroycharoen P, Tohda M, Boonyarat C.. (2014) Synthesis, biological evaluation and molecular modeling study of novel tacrine-carbazole hybrids as potential multifunctional agents for the treatment of Alzheimer's disease., 75 [PMID:24508831] [10.1016/j.ejmech.2014.01.020] |
Source
Source(1):