ID: ALA101802
Chembl Id: CHEMBL101802
PubChem CID: 10036805
Max Phase: Preclinical
Molecular Formula: C11H27N5
Molecular Weight: 229.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCCCNCCCCCN=C(N)N
Standard InChI: InChI=1S/C11H27N5/c12-7-3-1-4-8-15-9-5-2-6-10-16-11(13)14/h15H,1-10,12H2,(H4,13,14,16)
Standard InChI Key: RLZQVFQTHXKQEX-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 229.37 | Molecular Weight (Monoisotopic): 229.2266 | AlogP: 0.15 | #Rotatable Bonds: 11 |
| Polar Surface Area: 102.45 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 11.84 | CX LogP: -0.13 | CX LogD: -8.10 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.23 | Np Likeness Score: 0.78 |
| 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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