ID: ALA4114672
Chembl Id: CHEMBL4114672
PubChem CID: 70663140
Max Phase: Preclinical
Molecular Formula: C19H21NO6
Molecular Weight: 359.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)/C(CCCc1ccccc1)=C1/O[C@@H]2CC(=O)N2C1C(=O)OC
Standard InChI: InChI=1S/C19H21NO6/c1-24-18(22)13(10-6-9-12-7-4-3-5-8-12)17-16(19(23)25-2)20-14(21)11-15(20)26-17/h3-5,7-8,15-16H,6,9-11H2,1-2H3/b17-13+/t15-,16?/m1/s1
Standard InChI Key: WUZOFCVGXRSCHI-MALCNQJZSA-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: 359.38 | Molecular Weight (Monoisotopic): 359.1369 | AlogP: 1.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: 0.65 |
| 1. (2015) Substituted clavulanic acid, |
Source(1):
