| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA462233
Max Phase: Preclinical
Molecular Formula: C15H26N2O4
Molecular Weight: 298.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
Standard InChI: InChI=1S/C15H26N2O4/c1-4-5-6-7-9-16-12(19)8-10-17-14(21)13(20)15(2,3)11-18/h1,13,18,20H,5-11H2,2-3H3,(H,16,19)(H,17,21)/t13-/m0/s1
Standard InChI Key: SXIWQIKWMZEBMC-ZDUSSCGKSA-N
Associated Targets(non-human)
Escherichia coli (133304 Activities)
coaA Pantothenate kinase (64 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 298.38 | Molecular Weight (Monoisotopic): 298.1893 | AlogP: -0.21 | #Rotatable Bonds: 10 |
| Polar Surface Area: 98.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.69 | CX Basic pKa: | CX LogP: -0.53 | CX LogD: -0.53 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.33 | Np Likeness Score: -0.02 |
References
| 1. Mercer AC, Meier JL, Hur GH, Smith AR, Burkart MD.. (2008) Antibiotic evaluation and in vivo analysis of alkynyl Coenzyme A antimetabolites in Escherichia coli., 18 (22): [PMID:18701278] [10.1016/j.bmcl.2008.07.078] |
Source
Source(1):