ID: ALA2269974
Chembl Id: CHEMBL2269974
PubChem CID: 18947073
Max Phase: Preclinical
Molecular Formula: C21H29N3O4
Molecular Weight: 387.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOCCc1ccc(OCCN(C(C)=O)C(=O)c2cc(C)nn2C)c(C)c1
Standard InChI: InChI=1S/C21H29N3O4/c1-6-27-11-9-18-7-8-20(15(2)13-18)28-12-10-24(17(4)25)21(26)19-14-16(3)22-23(19)5/h7-8,13-14H,6,9-12H2,1-5H3
Standard InChI Key: UBCSCBHQEPFISF-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 |
|---|
| Molecular Weight: 387.48 | Molecular Weight (Monoisotopic): 387.2158 | AlogP: 2.68 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.66 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.05 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.20 |
| 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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