ID: ALA1456904
Chembl Id: CHEMBL1456904
PubChem CID: 1961333
Max Phase: Preclinical
Molecular Formula: C22H20N2O2
Molecular Weight: 344.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(=O)cc2c3c(c(N4CCCCC4)ccc31)C(=O)c1ccccc1-2
Standard InChI: InChI=1S/C22H20N2O2/c1-23-17-9-10-18(24-11-5-2-6-12-24)21-20(17)16(13-19(23)25)14-7-3-4-8-15(14)22(21)26/h3-4,7-10,13H,2,5-6,11-12H2,1H3
Standard InChI Key: ZMXVWFFEPNMQNW-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 344.41 | Molecular Weight (Monoisotopic): 344.1525 | AlogP: 3.74 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.26 | CX LogP: 3.34 | CX LogD: 3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -0.49 |
| 1. PubChem BioAssay data set, |
| 2. Lepri S, Nannetti G, Muratore G, Cruciani G, Ruzziconi R, Mercorelli B, Palù G, Loregian A, Goracci L.. (2014) Optimization of small-molecule inhibitors of influenza virus polymerase: from thiophene-3-carboxamide to polyamido scaffolds., 57 (10): [PMID:24785979] [10.1021/jm500300r] |
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