ID: ALA102715
Chembl Id: CHEMBL102715
PubChem CID: 80509
Max Phase: Preclinical
Molecular Formula: C7H16N4S2
Molecular Weight: 220.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)SCCCCCSC(=N)N
Standard InChI: InChI=1S/C7H16N4S2/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)
Standard InChI Key: XLBLCLRBVDWBFV-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 |
|---|
| Molecular Weight: 220.37 | Molecular Weight (Monoisotopic): 220.0816 | AlogP: 1.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 99.74 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.89 | CX LogP: 1.47 | CX LogD: -3.23 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.31 | Np Likeness Score: -0.23 |
| 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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