| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3392221
Max Phase: Preclinical
Molecular Formula: C18H24N6O4S
Molecular Weight: 420.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](CS[C@@H]1C=C[C@@H](ON)C1)O[C@H]2n1cnc2c(N)ncnc21
Standard InChI: InChI=1S/C18H24N6O4S/c1-18(2)26-13-11(6-29-10-4-3-9(5-10)28-20)25-17(14(13)27-18)24-8-23-12-15(19)21-7-22-16(12)24/h3-4,7-11,13-14,17H,5-6,20H2,1-2H3,(H2,19,21,22)/t9-,10-,11-,13-,14-,17-/m1/s1
Standard InChI Key: UNKMHYNDROTEMB-MGHJIYOTSA-N
Associated Targets(Human)
S-adenosylmethionine decarboxylase 1 215 Activities
Associated Targets(non-human)
Trypanosoma brucei brucei 13300 Activities
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Trypanosoma brucei rhodesiense 7991 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: 420.50 | Molecular Weight (Monoisotopic): 420.1580 | AlogP: 1.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 132.56 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.06 | CX LogP: 0.89 | CX LogD: 0.89 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: 0.71 |
References
| 1. Guo J, Wu YQ, Rattendi D, Bacchi CJ, Woster PM.. (1995) S-(5'-deoxy-5'-adenosyl)-1-aminoxy-4-(methylsulfonio)-2-cyclopentene (AdoMao): an irreversible inhibitor of S-adenosylmethionine decarboxylase with potent in vitro antitrypanosomal activity., 38 (10): [PMID:7752200] [10.1021/jm00010a021] |
Source
Source(1):