| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA540135
Max Phase: Preclinical
Molecular Formula: C12H18IN5O3S
Molecular Weight: 312.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[S+](C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-]
Standard InChI: InChI=1S/C12H18N5O3S.HI/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17;/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1/t6-,8-,9-,12-;/m1./s1
Standard InChI Key: NBGFLVBQXLWHDL-OUTCZKRVSA-M
Associated Targets(Human)
Catechol O-methyltransferase 404 Activities
Fatty acid synthase 3390 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
S-adenosylmethionine decarboxylase 1 105 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 312.38 | Molecular Weight (Monoisotopic): 312.1125 | AlogP: -1.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 119.31 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.44 | CX Basic pKa: 4.92 | CX LogP: -1.91 | CX LogD: -1.91 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: 1.03 |
References
| 1. Anderson GL, Bussolotti DL, Coward JK.. (1981) Synthesis and evaluation of some stable multisubstrate adducts as inhibitors of catechol O-methyltransferase., 24 (11): [PMID:7310802] [10.1021/jm00143a002] |
| 2. Guérard C, Bréard M, Courtois F, Drujon T, Ploux O.. (2004) Synthesis and evaluation of analogues of S-adenosyl-L-methionine, as inhibitors of the E. coli cyclopropane fatty acid synthase., 14 (7): [PMID:15026045] [10.1016/j.bmcl.2004.01.051] |
| 3. Kolb M, Danzin C, Barth J, Claverie N.. (1982) Synthesis and biochemical properties of chemically stable product analogues of the reaction catalyzed by S-adenosyl-L-methionine decarboxylase., 25 (5): [PMID:7086841] [10.1021/jm00347a014] |
Source
Source(1):