ID: ALA5171386
Chembl Id: CHEMBL5171386
PubChem CID: 163361729
Max Phase: Preclinical
Molecular Formula: C15H21N3O2
Molecular Weight: 275.35
Associated Items:
Canonical SMILES: CCCCc1ccc2nc(NC(=O)OCCC)[nH]c2c1
Standard InChI: InChI=1S/C15H21N3O2/c1-3-5-6-11-7-8-12-13(10-11)17-14(16-12)18-15(19)20-9-4-2/h7-8,10H,3-6,9H2,1-2H3,(H2,16,17,18,19)
Standard InChI Key: ULJOFDTVHJBDHJ-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 275.35 | Molecular Weight (Monoisotopic): 275.1634 | AlogP: 3.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.87 | CX Basic pKa: 4.46 | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -0.75 |
| 1. Liang D, Yu C, Ma Z, Hu M, Wang J, Dong X, Du L, Li M.. (2022) Design, synthesis and biological evaluation of new parbendazole derivatives for the treatment of HNSCC., 238 [PMID:35576703] [10.1016/j.ejmech.2022.114450] |
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