ID: ALA3278645
Chembl Id: CHEMBL3278645
Cas Number: 63984-37-2
PubChem CID: 71372039
Max Phase: Preclinical
Molecular Formula: C14H18INO3
Molecular Weight: 375.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CI)NCCCCC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C14H18INO3/c15-10-13(17)16-9-5-4-8-14(18)19-11-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,16,17)
Standard InChI Key: WLZBODOZMZNGRU-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: 375.21 | Molecular Weight (Monoisotopic): 375.0331 | AlogP: 2.45 | #Rotatable Bonds: 8 |
| 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: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.33 | Np Likeness Score: -0.44 |
| 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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