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ID: ALA2441603
Max Phase: Preclinical
Molecular Formula: C19H20N2O
Molecular Weight: 292.38
Molecule Type: Small molecule
Associated Items:
ID: ALA2441603
Max Phase: Preclinical
Molecular Formula: C19H20N2O
Molecular Weight: 292.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(CC2C(c3cccnc3)=N[C@H]3CC[C@@H]2C3)cc1
Standard InChI: InChI=1S/C19H20N2O/c22-17-7-3-13(4-8-17)10-18-14-5-6-16(11-14)21-19(18)15-2-1-9-20-12-15/h1-4,7-9,12,14,16,18,22H,5-6,10-11H2/t14-,16+,18?/m1/s1
Standard InChI Key: OLCHJCXINICUTI-HMZVSMPESA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 292.38 | Molecular Weight (Monoisotopic): 292.1576 | AlogP: 3.62 | #Rotatable Bonds: 3 |
Polar Surface Area: 45.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.27 | CX Basic pKa: 4.46 | CX LogP: 3.36 | CX LogD: 3.36 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.94 | Np Likeness Score: 0.41 |
1. Rosse G.. (2013) Anabaseine analogues as modulators of nicotinic acetylcholine receptor., 4 (10): [PMID:24900582] [10.1021/ml400278r] |
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