ID: ALA205809
Chembl Id: CHEMBL205809
PubChem CID: 11507093
Max Phase: Preclinical
Molecular Formula: C12H10ClNO3
Molecular Weight: 251.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C1\NC(=O)[C@@H]1Cl)OCc1ccccc1
Standard InChI: InChI=1S/C12H10ClNO3/c13-11-9(14-12(11)16)6-10(15)17-7-8-4-2-1-3-5-8/h1-6,11H,7H2,(H,14,16)/b9-6-/t11-/m1/s1
Standard InChI Key: RKERZXJJWQWBQZ-DHHDDZJSSA-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: 251.67 | Molecular Weight (Monoisotopic): 251.0349 | AlogP: 1.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.40 | CX Basic pKa: ┄ | CX LogP: 1.52 | CX LogD: 1.52 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.38 | Np Likeness Score: -0.04 |
| 1. Broccolo F, Cainelli G, Caltabiano G, Cocuzza CE, Fortuna CG, Galletti P, Giacomini D, Musumarra G, Musumeci R, Quintavalla A.. (2006) Design, synthesis, and biological evaluation of 4-alkyliden-beta lactams: new products with promising antibiotic activity against resistant bacteria., 49 (9): [PMID:16640341] [10.1021/jm0580510] |
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