ID: ALA3392182
Chembl Id: CHEMBL3392182
PubChem CID: 118725199
Max Phase: Preclinical
Molecular Formula: C16H25IN6O5S
Molecular Weight: 413.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[S+](CCC(C)(N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-]
Standard InChI: InChI=1S/C16H24N6O5S.HI/c1-16(18,15(25)26)3-4-28(2)5-8-10(23)11(24)14(27-8)22-7-21-9-12(17)19-6-20-13(9)22;/h6-8,10-11,14,23-24H,3-5,18H2,1-2H3,(H2-,17,19,20,25,26);1H/t8-,10-,11-,14-,16?,28?;/m1./s1
Standard InChI Key: ZHJKSAJBHFUENA-DMCLDXFOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 413.48 | Molecular Weight (Monoisotopic): 413.1602 | AlogP: -1.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 182.63 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.75 | CX Basic pKa: 9.66 | CX LogP: -4.88 | CX LogD: -4.89 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: 0.96 |
| 1. Pankaskie M, Abdel-Monem MM.. (1980) Inhibitors of polyamine biosynthesis. 8. Irreversible inhibition of mammalian S-adenosyl-L-methionine decarboxylase by substrate analogues., 23 (2): [PMID:7359525] [10.1021/jm00176a004] |
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