| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA136119
Max Phase: Preclinical
Molecular Formula: C8H18N2O2
Molecular Weight: 174.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(CN)C(C)(CN)C(=O)O
Standard InChI: InChI=1S/C8H18N2O2/c1-7(2,4-9)8(3,5-10)6(11)12/h4-5,9-10H2,1-3H3,(H,11,12)
Standard InChI Key: SYTWQUIZAHKNBY-UHFFFAOYSA-N
Associated Targets(non-human)
Ornithine decarboxylase 167 Activities
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: 174.24 | Molecular Weight (Monoisotopic): 174.1368 | AlogP: 0.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.34 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.23 | CX Basic pKa: 10.48 | CX LogP: -2.71 | CX LogD: -4.71 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.56 | Np Likeness Score: 0.38 |
References
| 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] |
Source
Source(1):