ID: ALA605573
Chembl Id: CHEMBL605573
PubChem CID: 46179770
Max Phase: Preclinical
Molecular Formula: C19H20N4O2
Molecular Weight: 336.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(Oc2ccc3oc(N4CCN5CCC4CC5)nc3n2)cc1
Standard InChI: InChI=1S/C19H20N4O2/c1-2-4-15(5-3-1)24-17-7-6-16-18(20-17)21-19(25-16)23-13-12-22-10-8-14(23)9-11-22/h1-7,14H,8-13H2
Standard InChI Key: JLUNJQZXCXTHSJ-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: 336.40 | Molecular Weight (Monoisotopic): 336.1586 | AlogP: 3.30 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.63 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.29 | CX LogP: 3.17 | CX LogD: 2.23 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -0.94 |
| 1. O'Donnell CJ, Rogers BN, Bronk BS, Bryce DK, Coe JW, Cook KK, Duplantier AJ, Evrard E, Hajós M, Hoffmann WE, Hurst RS, Maklad N, Mather RJ, McLean S, Nedza FM, O'Neill BT, Peng L, Qian W, Rottas MM, Sands SB, Schmidt AW, Shrikhande AV, Spracklin DK, Wong DF, Zhang A, Zhang L.. (2010) Discovery of 4-(5-methyloxazolo[4,5-b]pyridin-2-yl)-1,4-diazabicyclo[3.2.2]nonane (CP-810,123), a novel alpha 7 nicotinic acetylcholine receptor agonist for the treatment of cognitive disorders in schizophrenia: synthesis, SAR development, and in vivo efficacy in cognition models., 53 (3): [PMID:20043678] [10.1021/jm9015075] |
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