ID: ALA2261742
Max Phase: Preclinical
Molecular Formula: C5H13N3O2
Molecular Weight: 147.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCC[C@H](NN)C(=O)O
Standard InChI: InChI=1S/C5H13N3O2/c6-3-1-2-4(8-7)5(9)10/h4,8H,1-3,6-7H2,(H,9,10)/t4-/m0/s1
Standard InChI Key: RAVCUGHWPXUAHL-BYPYZUCNSA-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: 147.18 | Molecular Weight (Monoisotopic): 147.1008 | AlogP: -1.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.37 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.50 | CX Basic pKa: 10.20 | CX LogP: -3.61 | CX LogD: -3.61 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.28 | Np Likeness Score: 0.66 |
| 1. Correa-Basurto J, Rodriguez-Paez L, Aguiar-Moreno ES, Lopez-Sanchez P, Espinoza-Fonseca LM, Wong C, Trujillo-Ferrara J. (2009) Computational and experimental evaluation of ornithine derivatives as ornithine decarboxylase inhibitors, 18 (1): [10.1007/s00044-008-9103-6] |
Source(1):
