| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3273175
Max Phase: Preclinical
Molecular Formula: C15H22N6O4S
Molecular Weight: 382.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1C[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C15H22N6O4S/c16-8(15(24)25)1-2-26-4-7-3-9(12(23)11(7)22)21-6-20-10-13(17)18-5-19-14(10)21/h5-9,11-12,22-23H,1-4,16H2,(H,24,25)(H2,17,18,19)/t7-,8-,9+,11+,12-/m0/s1
Standard InChI Key: MZBVTOOFTWJQRK-XVPYXCLNSA-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: 382.45 | Molecular Weight (Monoisotopic): 382.1423 | AlogP: -0.77 | #Rotatable Bonds: 7 |
| Polar Surface Area: 173.40 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.01 | CX Basic pKa: 9.50 | CX LogP: -3.91 | CX LogD: -3.91 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.38 | Np Likeness Score: 0.67 |
References
| 1. Borchardt RT, Wu Y.. (1976) S-Aristeromycinyl-L-homocysteine, a potent inhibitor of S-adenosylmethionine-dependent transmethylations., 19 (1): [PMID:1246047] [10.1021/jm00223a043] |
Source
Source(1):