| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3246544
Max Phase: Preclinical
Molecular Formula: C14H22N6O6S
Molecular Weight: 402.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H](CO)O[C@@H](CO)C[S+]([O-])CC[C@@H](N)C(=O)O
Standard InChI: InChI=1S/C14H22N6O6S/c15-9(14(23)24)1-2-27(25)5-8(3-21)26-10(4-22)20-7-19-11-12(16)17-6-18-13(11)20/h6-10,21-22H,1-5,15H2,(H,23,24)(H2,16,17,18)/t8-,9+,10+,27?/m0/s1
Standard InChI Key: FSSFRDONUPDVRP-AXOPFMGJSA-N
Associated Targets(non-human)
Comt Catechol O-methyltransferase (651 Activities)
PNMT Phenylethanolamine N-methyltransferase (752 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HNMT Histamine N-methyltransferase (58 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ASMT Acetylserotonin O-methyltransferase (28 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 402.43 | Molecular Weight (Monoisotopic): 402.1322 | AlogP: -2.17 | #Rotatable Bonds: 11 |
| Polar Surface Area: 205.69 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.53 | CX Basic pKa: 9.11 | CX LogP: -5.94 | CX LogD: -5.94 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.26 | Np Likeness Score: 0.46 |
References
| 1. Borchardt RT, Wu YS, Wu BS.. (1978) Potential inhibitors of S-adenosylmethionine-dependent methyltransferases. 7. Role of the ribosyl moiety in enzymatic binding of S-adenosyl-L-homocysteine and S-adenosyl-L-methionine., 21 (12): [PMID:722739] [10.1021/jm00210a026] |
Source
Source(1):