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ID: ALA4531337
Max Phase: Preclinical
Molecular Formula: C20H17ClFN3O
Molecular Weight: 369.83
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(-c2cnc(N)c(C(=O)Nc3c(C)cccc3Cl)c2)ccc1F
Standard InChI: InChI=1S/C20H17ClFN3O/c1-11-4-3-5-16(21)18(11)25-20(26)15-9-14(10-24-19(15)23)13-6-7-17(22)12(2)8-13/h3-10H,1-2H3,(H2,23,24)(H,25,26)
Standard InChI Key: NWDFFSNVVNEJMS-UHFFFAOYSA-N
Associated Targets(Human)
CHRNA7 Tchem Neuronal acetylcholine receptor protein alpha-7 subunit (3524 Activities)
HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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Associated Targets(non-human)
Chrna3 Neuronal acetylcholine receptor; alpha3/beta4 (1368 Activities)
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Chrna4 Neuronal acetylcholine receptor; alpha4/beta2 (3557 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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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: 369.83 | Molecular Weight (Monoisotopic): 369.1044 | AlogP: 4.99 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.93 | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.68 | Np Likeness Score: -1.63 |
References
| 1. Li X, Xie W, Wang X, Huang Z, Bian X, Wang K, Sun Q.. (2019) Chemical conversion of nicotinamide into type I positive allosteric modulator of α7 nAChRs., 29 (15): [PMID:31153804] [10.1016/j.bmcl.2019.05.046] |
Source
Source(1):