ID: ALA4114769
Chembl Id: CHEMBL4114769
PubChem CID: 70663097
Max Phase: Preclinical
Molecular Formula: C12H15NO6
Molecular Weight: 269.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC/C(C(=O)O)=C1\O[C@@H]2CC(=O)N2C1C(=O)OC
Standard InChI: InChI=1S/C12H15NO6/c1-3-4-6(11(15)16)10-9(12(17)18-2)13-7(14)5-8(13)19-10/h8-9H,3-5H2,1-2H3,(H,15,16)/b10-6+/t8-,9?/m1/s1
Standard InChI Key: ALXADSUETYDFDB-KZELUKOJSA-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: 269.25 | Molecular Weight (Monoisotopic): 269.0899 | AlogP: 0.26 | #Rotatable Bonds: 4 |
| 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: 4.20 | CX Basic pKa: ┄ | CX LogP: 0.23 | CX LogD: -2.80 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.45 | Np Likeness Score: 1.10 |
| 1. (2015) Substituted clavulanic acid, |
Source(1):
