| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2269973
Max Phase: Preclinical
Molecular Formula: C30H46ClN3O4
Molecular Weight: 548.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCC(=O)N(CCOc1ccc(CCOCC)cc1C)C(=O)c1c(Cl)c(C)nn1C
Standard InChI: InChI=1S/C30H46ClN3O4/c1-6-8-9-10-11-12-13-14-15-27(35)34(30(36)29-28(31)24(4)32-33(29)5)19-21-38-26-17-16-25(22-23(26)3)18-20-37-7-2/h16-17,22H,6-15,18-21H2,1-5H3
Standard InChI Key: OQQBSNCUAJWRHI-UHFFFAOYSA-N
Associated Targets(non-human)
Oryzias latipes 115 Activities
Tetranychus urticae 2600 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 |
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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: 548.17 | Molecular Weight (Monoisotopic): 547.3177 | AlogP: 6.85 | #Rotatable Bonds: 18 |
| Polar Surface Area: 73.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.33 | CX LogP: 7.06 | CX LogD: 7.06 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.19 | Np Likeness Score: -0.83 |
References
| 1. OBATA T, FUJII K, FUNAKI E, TSUTSUMIUTI K, OHOKA A, SUIZU S, KANETSUKI Y. (1999) Synthesis and Selective Bioactivity of New Pyrazolecarboxamide Derivatives, 24 (1): [10.1584/jpestics.24.33] |
Source
Source(1):