| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289591
Max Phase: Preclinical
Molecular Formula: C20H19Cl2N3O2
Molecular Weight: 404.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(Cl)cc3)cc2)c1Cl
Standard InChI: InChI=1S/C20H19Cl2N3O2/c1-3-17-18(22)19(25(2)24-17)20(26)23-12-13-4-8-15(9-5-13)27-16-10-6-14(21)7-11-16/h4-11H,3,12H2,1-2H3,(H,23,26)
Standard InChI Key: ZCJYNFNJUQPDSI-UHFFFAOYSA-N
Associated Targets(Human)
MCF-10A 2462 Activities
Associated Targets(non-human)
Nephotettix cincticeps 805 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
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: 404.30 | Molecular Weight (Monoisotopic): 403.0854 | AlogP: 5.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 56.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 1.32 | CX LogP: 4.66 | CX LogD: 4.66 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.63 | Np Likeness Score: -1.31 |
References
| 1. OKADA I, OKUI S, WADA M, TAKAHASHI Y. (1996) Synthesis and Insecticidal Activity of N-(4-Aryloxybenzyl)-pyrazolecarboxamide Derivatives, 21 (3): [10.1584/jpestics.21.305] |
| 2. Preston S,Garcia-Bustos J,Hall LG,Martin SD,Le TG,Kundu A,Ghoshal A,Nguyen NH,Jiao Y,Ruan B,Xue L,Huang F,Chang BCH,McGee SL,Wells TNC,Palmer MJ,Jabbar A,Gasser RB,Baell JB. (2021) 1-Methyl-1H-pyrazole-5-carboxamide Derivatives Exhibit Unexpected Acute Mammalian Toxicity., 64 (1.0): [PMID:33352050] [10.1021/acs.jmedchem.0c01793] |
Source
Source(1):