| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA452865
Max Phase: Preclinical
Molecular Formula: C11H21N5O4
Molecular Weight: 287.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCN=[N+]=[N-]
Standard InChI: InChI=1S/C11H21N5O4/c1-11(2,7-17)9(19)10(20)14-4-3-8(18)13-5-6-15-16-12/h9,17,19H,3-7H2,1-2H3,(H,13,18)(H,14,20)/t9-/m0/s1
Standard InChI Key: PQRNDCLOGHHYLO-VIFPVBQESA-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: 287.32 | Molecular Weight (Monoisotopic): 287.1594 | AlogP: -0.70 | #Rotatable Bonds: 9 |
| Polar Surface Area: 147.42 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -10.24 | CX Basic pKa: | CX LogP: -1.81 | CX LogD: -1.92 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.19 | Np Likeness Score: 0.16 |
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):