ID: ALA4639880
Chembl Id: CHEMBL4639880
PubChem CID: 156015984
Max Phase: Preclinical
Molecular Formula: C15H19N3O5
Molecular Weight: 321.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(/C=N/NC(=O)[C@@H]2CCC(=O)N2)cc(OC)c1OC
Standard InChI: InChI=1S/C15H19N3O5/c1-21-11-6-9(7-12(22-2)14(11)23-3)8-16-18-15(20)10-4-5-13(19)17-10/h6-8,10H,4-5H2,1-3H3,(H,17,19)(H,18,20)/b16-8+/t10-/m0/s1
Standard InChI Key: GWCDJTOTCRNTIJ-MDKXCRPYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 321.33 | Molecular Weight (Monoisotopic): 321.1325 | AlogP: 0.44 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.37 | CX Basic pKa: 1.41 | CX LogP: -0.03 | CX LogD: -0.03 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.59 |
| 1. Dascalu AE, Ghinet A, Lipka E, Furman C, Rigo B, Fayeulle A, Billamboz M.. (2020) Design, synthesis and evaluation of hydrazine and acyl hydrazone derivatives of 5-pyrrolidin-2-one as antifungal agents., 30 (13): [PMID:32386979] [10.1016/j.bmcl.2020.127220] |
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