| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA462406
Max Phase: Preclinical
Molecular Formula: C16H27N3O5
Molecular Weight: 341.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
Standard InChI: InChI=1S/C16H27N3O5/c1-4-5-6-12(21)17-9-10-18-13(22)7-8-19-15(24)14(23)16(2,3)11-20/h1,14,20,23H,5-11H2,2-3H3,(H,17,21)(H,18,22)(H,19,24)/t14-/m0/s1
Standard InChI Key: JTBDWBNIANDDGW-AWEZNQCLSA-N
Associated Targets(non-human)
coaA Pantothenate kinase (64 Activities)
Escherichia coli (133304 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: 341.41 | Molecular Weight (Monoisotopic): 341.1951 | AlogP: -1.48 | #Rotatable Bonds: 11 |
| Polar Surface Area: 127.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: | CX LogP: -2.13 | CX LogD: -2.13 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.23 | Np Likeness Score: -0.07 |
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):