ID: ALA2269978
Chembl Id: CHEMBL2269978
PubChem CID: 14995840
Max Phase: Preclinical
Molecular Formula: C19H27N3O3
Molecular Weight: 345.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOCCc1ccc(OCCNC(=O)c2cc(C)nn2C)c(C)c1
Standard InChI: InChI=1S/C19H27N3O3/c1-5-24-10-8-16-6-7-18(14(2)12-16)25-11-9-20-19(23)17-13-15(3)21-22(17)4/h6-7,12-13H,5,8-11H2,1-4H3,(H,20,23)
Standard InChI Key: YDQNHCDNFDJLTE-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 |
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| Molecular Weight: 345.44 | Molecular Weight (Monoisotopic): 345.2052 | AlogP: 2.42 | #Rotatable Bonds: 9 |
| Polar Surface Area: 65.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.15 | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.59 |
| 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] |
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