ID: ALA4109897
Chembl Id: CHEMBL4109897
PubChem CID: 70663100
Max Phase: Preclinical
Molecular Formula: C12H12INO6
Molecular Weight: 393.13
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C1/C(=C2/CC(CI)OC2=O)O[C@@H]2CC(=O)N12
Standard InChI: InChI=1S/C12H12INO6/c1-18-12(17)9-10(20-8-3-7(15)14(8)9)6-2-5(4-13)19-11(6)16/h5,8-9H,2-4H2,1H3/b10-6+/t5?,8-,9?/m1/s1
Standard InChI Key: VZTMHDMZOMWRDY-BNGSUFQRSA-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: 393.13 | Molecular Weight (Monoisotopic): 392.9709 | AlogP: 0.12 | #Rotatable Bonds: 2 |
| 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: 0.43 | CX LogD: 0.43 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.22 | Np Likeness Score: 1.36 |
| 1. (2015) Substituted clavulanic acid, |
Source(1):
