| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA450798
Max Phase: Preclinical
Molecular Formula: C12H20N2O4
Molecular Weight: 256.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO
Standard InChI: InChI=1S/C12H20N2O4/c1-4-6-13-9(16)5-7-14-11(18)10(17)12(2,3)8-15/h1,10,15,17H,5-8H2,2-3H3,(H,13,16)(H,14,18)/t10-/m0/s1
Standard InChI Key: SAKNTPDHEDSZME-JTQLQIEISA-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 |
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Properties
| Molecular Weight: 256.30 | Molecular Weight (Monoisotopic): 256.1423 | AlogP: -1.38 | #Rotatable Bonds: 7 |
| 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: 12.59 | CX Basic pKa: | CX LogP: -1.71 | CX LogD: -1.71 |
| Aromatic Rings: 0 | Heavy Atoms: 18 | QED Weighted: 0.42 | Np Likeness Score: -0.48 |
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):