ID: ALA2269969
Chembl Id: CHEMBL2269969
PubChem CID: 76319640
Max Phase: Preclinical
Molecular Formula: C24H34ClN3O4
Molecular Weight: 464.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOCCc1ccc(OCCN(C(C)=O)C(=O)c2c(Cl)c(C(C)(C)C)nn2C)c(C)c1
Standard InChI: InChI=1S/C24H34ClN3O4/c1-8-31-13-11-18-9-10-19(16(2)15-18)32-14-12-28(17(3)29)23(30)21-20(25)22(24(4,5)6)26-27(21)7/h9-10,15H,8,11-14H2,1-7H3
Standard InChI Key: OYGXYSMRUFLLDM-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: 464.01 | Molecular Weight (Monoisotopic): 463.2238 | AlogP: 4.33 | #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: 1.02 | CX LogP: 4.60 | CX LogD: 4.60 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.52 | Np Likeness Score: -0.95 |
| 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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