ID: ALA4642211
Chembl Id: CHEMBL4642211
PubChem CID: 156017015
Max Phase: Preclinical
Molecular Formula: C11H11ClN4O2
Molecular Weight: 266.69
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1CC[C@@H](C(=O)N/N=C/c2ccc(Cl)nc2)N1
Standard InChI: InChI=1S/C11H11ClN4O2/c12-9-3-1-7(5-13-9)6-14-16-11(18)8-2-4-10(17)15-8/h1,3,5-6,8H,2,4H2,(H,15,17)(H,16,18)/b14-6+/t8-/m0/s1
Standard InChI Key: IJKRXNXPKJYOQN-RQTLQMQPSA-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: 266.69 | Molecular Weight (Monoisotopic): 266.0571 | AlogP: 0.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.26 | CX Basic pKa: 0.38 | CX LogP: 0.05 | CX LogD: 0.05 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.47 | Np Likeness Score: -1.49 |
| 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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