ID: ALA1161183
Chembl Id: CHEMBL1161183
Cas Number: 126690-71-9
PubChem CID: 10796727
Max Phase: Preclinical
Molecular Formula: C6H16N2
Molecular Weight: 116.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(CN)CCN
Standard InChI: InChI=1S/C6H16N2/c1-6(2,5-8)3-4-7/h3-5,7-8H2,1-2H3
Standard InChI Key: JJOABXBOTQOWCE-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: 116.21 | Molecular Weight (Monoisotopic): 116.1313 | AlogP: 0.32 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.04 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.38 | CX LogP: -0.10 | CX LogD: -5.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 8 | QED Weighted: 0.56 | Np Likeness Score: 0.53 |
| 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(1):
