| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3246548
Max Phase: Preclinical
Molecular Formula: C13H21N7O5S
Molecular Weight: 387.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1nnn2[C@@H](CO)O[C@@H](CO)CSCC[C@@H](N)C(=O)O
Standard InChI: InChI=1S/C13H21N7O5S/c14-8(13(23)24)1-2-26-5-7(3-21)25-9(4-22)20-12-10(18-19-20)11(15)16-6-17-12/h6-9,21-22H,1-5,14H2,(H,23,24)(H2,15,16,17)/t7-,8+,9+/m0/s1
Standard InChI Key: PNZZJNIWDBJVFL-DJLDLDEBSA-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: 387.42 | Molecular Weight (Monoisotopic): 387.1325 | AlogP: -1.79 | #Rotatable Bonds: 11 |
| 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: 1.93 | CX Basic pKa: 9.50 | CX LogP: -4.03 | CX LogD: -4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.27 | Np Likeness Score: -0.11 |
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):