| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3246549
Max Phase: Preclinical
Molecular Formula: C15H25N6O5S+
Molecular Weight: 401.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[S+](CC[C@@H](N)C(=O)O)C[C@H](CO)O[C@H](CO)n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C15H24N6O5S/c1-27(3-2-10(16)15(24)25)6-9(4-22)26-11(5-23)21-8-20-12-13(17)18-7-19-14(12)21/h7-11,22-23H,2-6,16H2,1H3,(H2-,17,18,19,24,25)/p+1/t9-,10+,11+,27?/m0/s1
Standard InChI Key: ZEAKMTWTOJYNSV-AGOMJZFLSA-O
Associated Targets(non-human)
Comt Catechol O-methyltransferase (651 Activities)
PNMT Phenylethanolamine N-methyltransferase (752 Activities)
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HNMT Histamine N-methyltransferase (58 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ASMT Acetylserotonin O-methyltransferase (28 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: 401.47 | Molecular Weight (Monoisotopic): 401.1602 | AlogP: -1.67 | #Rotatable Bonds: 11 |
| Polar Surface Area: 182.63 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.81 | CX Basic pKa: 9.41 | CX LogP: -5.27 | CX LogD: -5.27 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.27 | Np Likeness Score: 0.52 |
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):