| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392185
Max Phase: Preclinical
Molecular Formula: C16H25Br2N7O3S
Molecular Weight: 394.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.C[S+](CCCC(N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Br-]
Standard InChI: InChI=1S/C16H24N7O3S.2BrH/c1-27(4-2-3-9(18)5-17)6-10-12(24)13(25)16(26-10)23-8-22-11-14(19)20-7-21-15(11)23;;/h7-10,12-13,16,24-25H,2-4,6,18H2,1H3,(H2,19,20,21);2*1H/q+1;;/p-1/t9?,10-,12-,13-,16-,27?;;/m1../s1
Standard InChI Key: COVWVJZPVABROS-GCZTUGAKSA-M
Associated Targets(Human)
S-adenosylmethionine decarboxylase 1 215 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 394.48 | Molecular Weight (Monoisotopic): 394.1656 | AlogP: -1.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 169.12 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.44 | CX Basic pKa: 6.69 | CX LogP: -2.48 | CX LogD: -1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: 0.71 |
References
| 1. Wu YQ, Lawrence T, Guo JQ, Woster PM. (1993) -cyano-substituted analogoues of decarboxylated S-adenosylmethionine as enzyme activated, irreversible inhibitors of S-adenosylmethionine decarboxylase, 3 (12): [10.1016/S0960-894X(01)80770-8] |
Source
Source(1):