ID: ALA2269964
Chembl Id: CHEMBL2269964
Cas Number: 222840-96-2
PubChem CID: 76319639
Max Phase: Preclinical
Molecular Formula: C22H32ClN3O3
Molecular Weight: 421.97
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOCCc1ccc(OCCNC(=O)c2c(Cl)c(C(C)(C)C)nn2C)c(C)c1
Standard InChI: InChI=1S/C22H32ClN3O3/c1-7-28-12-10-16-8-9-17(15(2)14-16)29-13-11-24-21(27)19-18(23)20(22(3,4)5)25-26(19)6/h8-9,14H,7,10-13H2,1-6H3,(H,24,27)
Standard InChI Key: IEZRDKALUNBDPM-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: 421.97 | Molecular Weight (Monoisotopic): 421.2132 | AlogP: 4.07 | #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: 13.12 | CX Basic pKa: 1.12 | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.62 | Np Likeness Score: -1.29 |
| 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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