ID: ALA103266
Chembl Id: CHEMBL103266
PubChem CID: 10083817
Max Phase: Preclinical
Molecular Formula: C13H31N5
Molecular Weight: 257.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCCCCNCCCCCCN=C(N)N
Standard InChI: InChI=1S/C13H31N5/c14-9-5-1-2-6-10-17-11-7-3-4-8-12-18-13(15)16/h17H,1-12,14H2,(H4,15,16,18)
Standard InChI Key: XEWLLGLBQLDING-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: 257.43 | Molecular Weight (Monoisotopic): 257.2579 | AlogP: 0.93 | #Rotatable Bonds: 13 |
| 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: 0.76 | CX LogD: -7.22 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.22 | Np Likeness Score: 0.69 |
| 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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