ID: ALA73634
Chembl Id: CHEMBL73634
Cas Number: 19010-48-1
PubChem CID: 32869
Max Phase: Preclinical
Molecular Formula: C10H24N6
Molecular Weight: 228.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NCCCCCCCCNC(=N)N
Standard InChI: InChI=1S/C10H24N6/c11-9(12)15-7-5-3-1-2-4-6-8-16-10(13)14/h1-8H2,(H4,11,12,15)(H4,13,14,16)
Standard InChI Key: VUUYNASTGNDRSQ-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 228.34 | Molecular Weight (Monoisotopic): 228.2062 | AlogP: 0.29 | #Rotatable Bonds: 9 |
| Polar Surface Area: 123.80 | Molecular Species: BASE | HBA: 2 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 12.55 | CX LogP: 0.27 | CX LogD: -4.56 |
| Aromatic Rings: ┄ | Heavy Atoms: 16 | QED Weighted: 0.19 | Np Likeness Score: 0.16 |
| 1. Dardonville C, Brun R.. (2004) Bisguanidine, bis(2-aminoimidazoline), and polyamine derivatives as potent and selective chemotherapeutic agents against Trypanosoma brucei rhodesiense. Synthesis and in vitro evaluation., 47 (9): [PMID:15084128] [10.1021/jm031024u] |
| 2. 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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