ID: ALA101419
Chembl Id: CHEMBL101419
Cas Number: 150333-70-3
PubChem CID: 10035350
Max Phase: Preclinical
Molecular Formula: C9H22N4
Molecular Weight: 186.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCCCCCCN=C(N)N
Standard InChI: InChI=1S/C9H22N4/c10-7-5-3-1-2-4-6-8-13-9(11)12/h1-8,10H2,(H4,11,12,13)
Standard InChI Key: XHTVDMDQVFYPOY-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: 186.30 | Molecular Weight (Monoisotopic): 186.1844 | AlogP: 0.56 | #Rotatable Bonds: 8 |
| 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: 11.80 | CX LogP: 0.55 | CX LogD: -4.45 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.29 | Np Likeness Score: 1.09 |
| 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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