ID: ALA3329546
Chembl Id: CHEMBL3329546
PubChem CID: 71099540
Max Phase: Preclinical
Molecular Formula: C9H12F2N2O
Molecular Weight: 202.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(C1CC1(F)F)N1CC2CC(C1)N2
Standard InChI: InChI=1S/C9H12F2N2O/c10-9(11)2-7(9)8(14)13-3-5-1-6(4-13)12-5/h5-7,12H,1-4H2
Standard InChI Key: VXQLPXYMYHKASH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 202.20 | Molecular Weight (Monoisotopic): 202.0918 | AlogP: 0.21 | #Rotatable Bonds: 1 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.40 | CX Basic pKa: 9.13 | CX LogP: -0.46 | CX LogD: -2.19 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.66 | Np Likeness Score: 0.16 |
| 1. Strachan JP, Kombo DC, Mazurov A, Heemstra R, Bhatti BS, Akireddy R, Murthy S, Miao L, Jett JE, Speake J, Bencherif M.. (2014) Identification and pharmacological characterization of 3,6-diazabicyclo[3.1.1]heptane-3-carboxamides as novel ligands for the α4β2 and α6/α3β2β3 nicotinic acetylcholine receptors (nAChRs)., 86 [PMID:25147147] [10.1016/j.ejmech.2014.08.019] |
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