| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3110043
Max Phase: Preclinical
Molecular Formula: C35H53N7
Molecular Weight: 571.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1CCC(CN2C(=N)N(CCCC[C@H]3CNC(=N)N3CCc3cccnc3)C[C@H]2Cc2ccccc2)CC1
Standard InChI: InChI=1S/C35H53N7/c1-35(2,3)30-16-14-29(15-17-30)25-42-32(22-27-10-5-4-6-11-27)26-40(34(42)37)20-8-7-13-31-24-39-33(36)41(31)21-18-28-12-9-19-38-23-28/h4-6,9-12,19,23,29-32,37H,7-8,13-18,20-22,24-26H2,1-3H3,(H2,36,39)/t29?,30?,31-,32+/m0/s1
Standard InChI Key: XDQXQLGRBQNRHS-VJUQQTGUSA-N
Associated Targets(Human)
Nicotinic acetylcholine receptor alpha3/beta4/alpha5 3 Activities
Associated Targets(non-human)
Neuronal acetylcholine receptor; alpha4/beta2 3557 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Neuronal acetylcholine receptor; alpha3/beta4 1368 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 571.86 | Molecular Weight (Monoisotopic): 571.4362 | AlogP: 6.02 | #Rotatable Bonds: 12 |
| Polar Surface Area: 82.34 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 12.22 | CX LogP: 6.29 | CX LogD: 1.47 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: -0.28 |
References
| 1. Wu J, Zhang Y, Maida LE, Santos RG, Welmaker GS, LaVoi TM, Nefzi A, Yu Y, Houghten RA, Toll L, Giulianotti MA.. (2013) Scaffold ranking and positional scanning utilized in the discovery of nAChR-selective compounds suitable for optimization studies., 56 (24): [PMID:24274400] [10.1021/jm401543h] |
Source
Source(1):