| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1095373
Max Phase: Preclinical
Molecular Formula: C11H17N3O3
Molecular Weight: 239.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C[C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)NC1=N
Standard InChI: InChI=1S/C11H17N3O3/c1-5(2)8(11(16)17)14-10(15)7-4-6(3)9(12)13-7/h5,7-8H,3-4H2,1-2H3,(H2,12,13)(H,14,15)(H,16,17)/t7-,8+/m0/s1
Standard InChI Key: ZUBOMWJCMSHMTA-JGVFFNPUSA-N
Associated Targets(non-human)
Erwinia amylovora 182 Activities
Molecule Features
| Natural Product: Yes | 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: 239.28 | Molecular Weight (Monoisotopic): 239.1270 | AlogP: 0.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.28 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.71 | CX Basic pKa: 10.13 | CX LogP: -1.61 | CX LogD: -1.61 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.56 | Np Likeness Score: 0.29 |
References
| 1. Mitchell RE.. (2010) Synthesis of amino acid conjugates to 2-imino-3-methylene-5-carboxypyrrolidine and 2-imino-3-methylene-6-carboxypiperidine., 20 (6): [PMID:20167485] [10.1016/j.bmcl.2010.01.128] |
Source
Source(1):