ID: ALA3278647
Chembl Id: CHEMBL3278647
PubChem CID: 85907523
Max Phase: Preclinical
Molecular Formula: C11H20INO3
Molecular Weight: 341.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)CCCCNC(=O)CI
Standard InChI: InChI=1S/C11H20INO3/c1-11(2,3)16-10(15)6-4-5-7-13-9(14)8-12/h4-8H2,1-3H3,(H,13,14)
Standard InChI Key: GLBIHMWSCNITRS-UHFFFAOYSA-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: 341.19 | Molecular Weight (Monoisotopic): 341.0488 | AlogP: 2.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.79 | CX LogD: 1.79 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.35 | Np Likeness Score: -0.52 |
| 1. Goodacre J, Jeffries L, Nayler JH, Ponsford RJ, Stirling I.. (1977) Antibacterial halogenoacetyl derivatives of amino acids and simple peptides., 20 (11): [PMID:335067] [10.1021/jm00221a015] |
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