ID: ALA4106976
Chembl Id: CHEMBL4106976
PubChem CID: 118343513
Max Phase: Preclinical
Molecular Formula: C18H16N4O6
Molecular Weight: 384.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [N-]=[N+]=NCC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)OCc2ccccc2)C(=O)O1
Standard InChI: InChI=1S/C18H16N4O6/c19-21-20-8-11-6-12(17(24)27-11)16-15(22-13(23)7-14(22)28-16)18(25)26-9-10-4-2-1-3-5-10/h1-5,11,14-15H,6-9H2/b16-12+/t11?,14-,15?/m1/s1
Standard InChI Key: OQJRHYHETOWZLM-HSDDFOLNSA-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: 384.35 | Molecular Weight (Monoisotopic): 384.1070 | AlogP: 1.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.90 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.16 | CX LogD: 1.05 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.19 | Np Likeness Score: 0.90 |
| 1. (2015) Substituted clavulanic acid, |
Source(1):
