ID: ALA2269966
Chembl Id: CHEMBL2269966
Cas Number: 160841-13-4
PubChem CID: 18947084
Max Phase: Preclinical
Molecular Formula: C21H28ClN3O4
Molecular Weight: 421.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOCCc1ccc(OCCN(C(C)=O)C(=O)c2c(Cl)c(C)nn2C)c(C)c1
Standard InChI: InChI=1S/C21H28ClN3O4/c1-6-28-11-9-17-7-8-18(14(2)13-17)29-12-10-25(16(4)26)21(27)20-19(22)15(3)23-24(20)5/h7-8,13H,6,9-12H2,1-5H3
Standard InChI Key: YORXEZYMEHIVSM-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: 421.93 | Molecular Weight (Monoisotopic): 421.1768 | AlogP: 3.34 | #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: 1.33 | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.58 | Np Likeness Score: -1.12 |
| 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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