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ID: ALA3676990
Max Phase: Preclinical
Molecular Formula: C12H17N3O2
Molecular Weight: 235.29
Molecule Type: Small molecule
Associated Items:
ID: ALA3676990
Max Phase: Preclinical
Molecular Formula: C12H17N3O2
Molecular Weight: 235.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1oncc1C(=O)N1CC2CNCC(C2)C1
Standard InChI: InChI=1S/C12H17N3O2/c1-8-11(5-14-17-8)12(16)15-6-9-2-10(7-15)4-13-3-9/h5,9-10,13H,2-4,6-7H2,1H3
Standard InChI Key: YTJAVLYUPYDVDD-UHFFFAOYSA-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: 235.29 | Molecular Weight (Monoisotopic): 235.1321 | AlogP: 0.66 | #Rotatable Bonds: 1 |
Polar Surface Area: 58.37 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: -0.53 | CX LogD: -3.24 |
Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.78 | Np Likeness Score: -1.27 |
1. (2014) Nicotinic acetylcholine receptor sub-type selective amides of diazabicycloalkanes, |
Source(1):