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ID: ALA5178575
Max Phase: Preclinical
Molecular Formula: C9H4Cl2F3N3
Molecular Weight: 282.05
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1c(Cl)ccc(-n2ccnn2)c1Cl
Standard InChI: InChI=1S/C9H4Cl2F3N3/c10-5-1-2-6(17-4-3-15-16-17)8(11)7(5)9(12,13)14/h1-4H
Standard InChI Key: XVFXHCLMGYJAQI-UHFFFAOYSA-N
Associated Targets(Human)
NOTUM Tchem Palmitoleoyl-protein carboxylesterase NOTUM (562 Activities)
HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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CHRNB2 Tclin Neuronal acetylcholine receptor; alpha4/beta2 (3972 Activities)
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MAOA Tclin Monoamine oxidase A (11911 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
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CDK14 Tchem Cyclin-dependent kinase 14/Cyclin-Y (136 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CSNK1A1 Tchem Casein kinase I alpha (2581 Activities)
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GSK3A Tclin Glycogen synthase kinase-3 (736 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 282.05 | Molecular Weight (Monoisotopic): 280.9734 | AlogP: 3.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.44 | CX LogP: 3.76 | CX LogD: 3.76 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.80 | Np Likeness Score: -1.48 |
References
| 1. Bayle ED, Svensson F, Atkinson BN, Steadman D, Willis NJ, Woodward HL, Whiting P, Vincent JP, Fish PV.. (2021) Carboxylesterase Notum Is a Druggable Target to Modulate Wnt Signaling., 64 (8.0): [PMID:33783220] [10.1021/acs.jmedchem.0c01974] |
| 2. Willis NJ, Mahy W, Sipthorp J, Zhao Y, Woodward HL, Atkinson BN, Bayle ED, Svensson F, Frew S, Jeganathan F, Monaghan A, Benvegnù S, Jolly S, Vecchia L, Ruza RR, Kjær S, Howell S, Snijders AP, Bictash M, Salinas PC, Vincent JP, Jones EY, Whiting P, Fish PV.. (2022) Design of a Potent, Selective, and Brain-Penetrant Inhibitor of Wnt-Deactivating Enzyme Notum by Optimization of a Crystallographic Fragment Hit., 65 (10.0): [PMID:35536179] [10.1021/acs.jmedchem.2c00162] |
Source
Source(1):