ID: ALA4106598
Chembl Id: CHEMBL4106598
PubChem CID: 70663092
Max Phase: Preclinical
Molecular Formula: C11H11NO6
Molecular Weight: 253.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1C/C(=C2\O[C@@H]3CC(=O)N3C2C(=O)O)C(=O)O1
Standard InChI: InChI=1S/C11H11NO6/c1-4-2-5(11(16)17-4)9-8(10(14)15)12-6(13)3-7(12)18-9/h4,7-8H,2-3H2,1H3,(H,14,15)/b9-5+/t4?,7-,8?/m1/s1
Standard InChI Key: OUWZKDIHVIQMRZ-ZKAZXBEYSA-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: 253.21 | Molecular Weight (Monoisotopic): 253.0586 | AlogP: -0.38 | #Rotatable Bonds: 1 |
| Polar Surface Area: 93.14 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.26 | CX Basic pKa: ┄ | CX LogP: -0.48 | CX LogD: -3.92 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.39 | Np Likeness Score: 1.59 |
| 1. (2015) Substituted clavulanic acid, |
Source(1):
