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ID: ALA3278644
Max Phase: Preclinical
Molecular Formula: C13H16INO3
Molecular Weight: 361.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CI)NCCCC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C13H16INO3/c14-9-12(16)15-8-4-7-13(17)18-10-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,15,16)
Standard InChI Key: VXQIXOITEIVJQU-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Escherichia coli 133304 Activities
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Penicillin-binding protein 4 61 Activities
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D-alanyl-D-alanine carboxypeptidase DacA 38 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 361.18 | Molecular Weight (Monoisotopic): 361.0175 | AlogP: 2.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.35 | Np Likeness Score: -0.55 |
References
| 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] |
Source
Source(1):