ID: ALA2096736
Chembl Id: CHEMBL2096736
PubChem CID: 16078820
Max Phase: Preclinical
Molecular Formula: C22H13Cl3N2O3
Molecular Weight: 459.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccc(Cl)cc1)c1c(O)n(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)c1=O
Standard InChI: InChI=1S/C22H13Cl3N2O3/c23-14-3-1-13(2-4-14)20(28)19-21(29)26(17-9-5-15(24)6-10-17)27(22(19)30)18-11-7-16(25)8-12-18/h1-12,29H
Standard InChI Key: QBQOFOMYVJUCFS-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 |
| 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: 459.72 | Molecular Weight (Monoisotopic): 457.9992 | AlogP: 5.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.23 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.69 | CX Basic pKa: ┄ | CX LogP: 6.59 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: -0.48 |
| 1. Gilbert AM, Failli A, Shumsky J, Yang Y, Severin A, Singh G, Hu W, Keeney D, Petersen PJ, Katz AH.. (2006) Pyrazolidine-3,5-diones and 5-hydroxy-1H-pyrazol-3(2H)-ones, inhibitors of UDP-N-acetylenolpyruvyl glucosamine reductase., 49 (20): [PMID:17004716] [10.1021/jm060499t] |
| 2. Gilbert AM, Failli A, Shumsky J, Yang Y, Severin A, Singh G, Hu W, Keeney D, Petersen PJ, Katz AH.. (2006) Pyrazolidine-3,5-diones and 5-hydroxy-1H-pyrazol-3(2H)-ones, inhibitors of UDP-N-acetylenolpyruvyl glucosamine reductase., 49 (20): [PMID:17004716] [10.1021/jm060499t] |
| 3. Srivastava AK, Pathak VK, Archana, Jaiswala M, Agrawal VK. (2011) QSAR analysis of Mur B inhibitors with antibacterial properties discussing role of physico-chemical parameters, 20 (9): [10.1007/s00044-010-9499-7] |
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