ID: ALA4460702
Chembl Id: CHEMBL4460702
PubChem CID: 43164101
Max Phase: Preclinical
Molecular Formula: C9H13N3O
Molecular Weight: 179.22
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCc1ccccc1NC(=O)NN
Standard InChI: InChI=1S/C9H13N3O/c1-2-7-5-3-4-6-8(7)11-9(13)12-10/h3-6H,2,10H2,1H3,(H2,11,12,13)
Standard InChI Key: PDCGUTYPGMHDEG-UHFFFAOYSA-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: 179.22 | Molecular Weight (Monoisotopic): 179.1059 | AlogP: 1.24 | #Rotatable Bonds: 2 |
| Polar Surface Area: 67.15 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.96 | CX Basic pKa: 2.89 | CX LogP: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.36 | Np Likeness Score: -1.76 |
| 1. Xu H, Su X, Liu XQ, Zhang KP, Hou Z, Guo C.. (2019) Design, synthesis and biological evaluation of novel semicarbazone-selenochroman-4-ones hybrids as potent antifungal agents., 29 (23): [PMID:31615700] [10.1016/j.bmcl.2019.126726] |
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