| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4241157
Max Phase: Preclinical
Molecular Formula: C11H13N3O2
Molecular Weight: 219.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccccc1NC(=O)[C@@H]1CCC(=O)N1
Standard InChI: InChI=1S/C11H13N3O2/c12-7-3-1-2-4-8(7)14-11(16)9-5-6-10(15)13-9/h1-4,9H,5-6,12H2,(H,13,15)(H,14,16)/t9-/m0/s1
Standard InChI Key: HOVIHFVVYRGLBO-VIFPVBQESA-N
Associated Targets(non-human)
Bacillus thuringiensis 718 Activities
Bacillus cereus 7522 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 |
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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: 219.24 | Molecular Weight (Monoisotopic): 219.1008 | AlogP: 0.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.45 | CX Basic pKa: 3.32 | CX LogP: -0.28 | CX LogD: -0.28 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.63 | Np Likeness Score: -0.81 |
References
| 1. Gang FL, Zhu F, Li XT, Wei JL, Wu WJ, Zhang JW.. (2018) Synthesis and bioactivities evaluation of l-pyroglutamic acid analogues from natural product lead., 26 (16): [PMID:30119995] [10.1016/j.bmc.2018.07.041] |
Source
Source(1):