ID: ALA139503
Chembl Id: CHEMBL139503
PubChem CID: 10582817
Max Phase: Preclinical
Molecular Formula: C5H12N2O2
Molecular Weight: 132.16
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCC(CN)C(=O)O
Standard InChI: InChI=1S/C5H12N2O2/c6-2-1-4(3-7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
Standard InChI Key: XRMQYXDCNPZCJH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 132.16 | Molecular Weight (Monoisotopic): 132.0899 | AlogP: -1.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.34 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.11 | CX Basic pKa: 10.56 | CX LogP: -4.06 | CX LogD: -6.16 |
| Aromatic Rings: ┄ | Heavy Atoms: 9 | QED Weighted: 0.46 | Np Likeness Score: 0.87 |
| 1. Aizencang G, Frydman RB, Giorgieri S, Sambrotta L, Guerra L, Frydman B.. (1995) Synthesis of isoornithines and methylputrescines. An evaluation of their inhibitory effects on ornithine decarboxylase., 38 (21): [PMID:7473562] [10.1021/jm00021a024] |
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