ID: ALA4114761
Chembl Id: CHEMBL4114761
PubChem CID: 70663063
Max Phase: Preclinical
Molecular Formula: C11H13NO6
Molecular Weight: 255.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCC/C(C(=O)O)=C1\O[C@@H]2CC(=O)N2C1C(=O)O
Standard InChI: InChI=1S/C11H13NO6/c1-2-3-5(10(14)15)9-8(11(16)17)12-6(13)4-7(12)18-9/h7-8H,2-4H2,1H3,(H,14,15)(H,16,17)/b9-5+/t7-,8?/m1/s1
Standard InChI Key: QAABSWVJCGWPMP-SKQQWWGDSA-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: 255.23 | Molecular Weight (Monoisotopic): 255.0743 | AlogP: 0.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.14 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.31 | CX Basic pKa: ┄ | CX LogP: 0.08 | CX LogD: -6.34 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.55 | Np Likeness Score: 1.15 |
| 1. (2015) Substituted clavulanic acid, |
Source(1):
