| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2261746
Max Phase: Preclinical
Molecular Formula: C7H13ClN2O3
Molecular Weight: 208.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N[C@@H](CCCNC(=O)CCl)C(=O)O
Standard InChI: InChI=1S/C7H13ClN2O3/c8-4-6(11)10-3-1-2-5(9)7(12)13/h5H,1-4,9H2,(H,10,11)(H,12,13)/t5-/m0/s1
Standard InChI Key: YOHUBSGWLQBGKD-YFKPBYRVSA-N
Associated Targets(Human)
Ornithine decarboxylase 70 Activities
Associated Targets(non-human)
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ornithine decarboxylase 167 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
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Properties
| Molecular Weight: 208.65 | Molecular Weight (Monoisotopic): 208.0615 | AlogP: -0.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.42 | Molecular Species: ZWITTERION | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.10 | CX Basic pKa: 9.23 | CX LogP: -3.06 | CX LogD: -3.07 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.41 | Np Likeness Score: 0.09 |
References
| 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
Source(1):