ID: ALA103489
Chembl Id: CHEMBL103489
Cas Number: 18431-52-2
PubChem CID: 21298950
Max Phase: Preclinical
Molecular Formula: C6H16N4
Molecular Weight: 144.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCCCN=C(N)N
Standard InChI: InChI=1S/C6H16N4/c7-4-2-1-3-5-10-6(8)9/h1-5,7H2,(H4,8,9,10)
Standard InChI Key: XJHFHPPZQVRVHD-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 144.22 | Molecular Weight (Monoisotopic): 144.1375 | AlogP: -0.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.42 | Molecular Species: BASE | HBA: 2 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 12.05 | CX LogP: -0.79 | CX LogD: -5.75 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.27 | Np Likeness Score: 1.42 |
| 1. Lee YB, Park MH, Folk JE.. (1995) Diamine and triamine analogs and derivatives as inhibitors of deoxyhypusine synthase: synthesis and biological activity., 38 (16): [PMID:7636868] [10.1021/jm00016a008] |
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