ID: ALA4114792
Chembl Id: CHEMBL4114792
PubChem CID: 68206078
Max Phase: Preclinical
Molecular Formula: C18H17NO6
Molecular Weight: 343.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1(C/C=C/c2ccccc2)/C(=C/C(=O)O)O[C@@H]2CC(=O)N21
Standard InChI: InChI=1S/C18H17NO6/c1-24-17(23)18(9-5-8-12-6-3-2-4-7-12)13(10-16(21)22)25-15-11-14(20)19(15)18/h2-8,10,15H,9,11H2,1H3,(H,21,22)/b8-5+,13-10-/t15-,18?/m1/s1
Standard InChI Key: FJEAGJSMLOQFME-MJSMECKXSA-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: 343.34 | Molecular Weight (Monoisotopic): 343.1056 | AlogP: 1.56 | #Rotatable Bonds: 5 |
| 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: 4.23 | CX Basic pKa: ┄ | CX LogP: 1.64 | CX LogD: -1.37 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: 0.97 |
| 1. (2015) Substituted clavulanic acid, |
Source(1):
