| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3246545
Max Phase: Preclinical
Molecular Formula: C13H19N7O5S
Molecular Weight: 385.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nnnc2c1ncn2[C@@H]1O[C@H](CSCC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C13H19N7O5S/c14-5(13(23)24)1-2-26-3-6-8(21)9(22)12(25-6)20-4-16-7-10(15)17-19-18-11(7)20/h4-6,8-9,12,21-22H,1-3,14H2,(H,23,24)(H2,15,17,18)/t5-,6-,8-,9-,12-/m1/s1
Standard InChI Key: NBHMUGKTZQHOKZ-VQPBACBFSA-N
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)
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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: 385.41 | Molecular Weight (Monoisotopic): 385.1168 | AlogP: -2.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 195.52 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.81 | CX Basic pKa: 9.50 | CX LogP: -4.98 | CX LogD: -4.99 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: 0.55 |
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):