ID: ALA105951
Chembl Id: CHEMBL105951
PubChem CID: 10103656
Max Phase: Preclinical
Molecular Formula: C7H18N4O
Molecular Weight: 174.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCCCOCCCN=C(N)N
Standard InChI: InChI=1S/C7H18N4O/c8-3-1-5-12-6-2-4-11-7(9)10/h1-6,8H2,(H4,9,10,11)
Standard InChI Key: WQMCKPBCJWLQNU-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: 174.25 | Molecular Weight (Monoisotopic): 174.1481 | AlogP: -0.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.65 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 12.78 | CX LogP: -1.74 | CX LogD: -6.68 |
| Aromatic Rings: ┄ | Heavy Atoms: 12 | QED Weighted: 0.26 | Np Likeness Score: 0.77 |
| 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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