| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3246543
Max Phase: Preclinical
Molecular Formula: C14H20N6O6S
Molecular Weight: 400.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S+]([O-])CC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C14H20N6O6S/c15-6(14(23)24)1-2-27(25)3-7-9(21)10(22)13(26-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7-,9-,10-,13-,27?/m1/s1
Standard InChI Key: UCALNDAYBFUTCI-KXNGAORQSA-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)
| 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: 400.42 | Molecular Weight (Monoisotopic): 400.1165 | AlogP: -2.42 | #Rotatable Bonds: 7 |
| 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: 1.45 | CX Basic pKa: 9.11 | CX LogP: -5.99 | CX LogD: -5.99 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.31 | Np Likeness Score: 1.06 |
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):