| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA606448
Max Phase: Preclinical
Molecular Formula: C12H16BrN5O3S
Molecular Weight: 390.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2C1O[C@H](CSCCBr)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C12H16BrN5O3S/c13-1-2-22-3-6-8(19)9(20)12(21-6)18-5-17-7-10(14)15-4-16-11(7)18/h4-6,8-9,12,19-20H,1-3H2,(H2,14,15,16)/t6-,8-,9-,12?/m1/s1
Standard InChI Key: XISKJGIKACZSCK-PUXKXDTASA-N
Associated Targets(non-human)
S-methyl-5-thioadenosine phosphorylase 18 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: 390.26 | Molecular Weight (Monoisotopic): 389.0157 | AlogP: 0.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.31 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.47 | CX Basic pKa: 3.94 | CX LogP: -0.02 | CX LogD: -0.02 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: 0.69 |
References
| 1. Sufrin JR, Spiess AJ, Kramer DL, Libby PR, Miller JT, Bernacki RJ, Lee YH, Borchardt RT, Porter CW.. (1991) Targeting 5'-deoxy-5'-(methylthio)adenosine phosphorylase by 5'-haloalkyl analogues of 5'-deoxy-5'-(methylthio)adenosine., 34 (8): [PMID:1908523] [10.1021/jm00112a039] |
Source
Source(1):