ID: ALA2287355
Chembl Id: CHEMBL2287355
PubChem CID: 76334625
Max Phase: Preclinical
Molecular Formula: C21H27N3O3
Molecular Weight: 369.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(C)c(NC(=O)c2nc(C)c(C)nc2C(=O)OCCC(C)C)c1
Standard InChI: InChI=1S/C21H27N3O3/c1-12(2)9-10-27-21(26)19-18(22-15(5)16(6)23-19)20(25)24-17-11-13(3)7-8-14(17)4/h7-8,11-12H,9-10H2,1-6H3,(H,24,25)
Standard InChI Key: PMGSQKPNTARLLE-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: 369.47 | Molecular Weight (Monoisotopic): 369.2052 | AlogP: 4.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.77 | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.77 | Np Likeness Score: -1.14 |
| 1. TSUDA T, TAMURA J, USDA H, ICHIMOTO I. (1992) Synthesis of Esters, Amides, N-Alkylamides and N, N-Dialkylamides of 2, 3-Dimethyl-5-(2, 5-disubstituted phenylaminocarbonyl)-6-pyrazinecarboxylic Acid and Their Phytotoxicity, 17 (4): [10.1584/jpestics.17.4_261] |
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