ID: ALA103023
Chembl Id: CHEMBL103023
PubChem CID: 45930
Max Phase: Preclinical
Molecular Formula: C12H26N4
Molecular Weight: 226.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)CCCCCCCCCCC(=N)N
Standard InChI: InChI=1S/C12H26N4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H3,13,14)(H3,15,16)
Standard InChI Key: IJJOXGOHGUOKBS-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 226.37 | Molecular Weight (Monoisotopic): 226.2157 | AlogP: 2.76 | #Rotatable Bonds: 11 |
| Polar Surface Area: 99.74 | Molecular Species: BASE | HBA: 2 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 13.18 | CX LogP: 1.68 | CX LogD: -3.15 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.25 | Np Likeness Score: 0.31 |
| 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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