| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3613710
Max Phase: Preclinical
Molecular Formula: C22H23N5O5S
Molecular Weight: 469.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5COC5)n4)cc3C2)c1
Standard InChI: InChI=1S/C22H23N5O5S/c1-31-19-4-2-3-15(7-19)8-22(28)26-11-16-5-6-20(9-17(16)12-26)33(29,30)25-21-10-23-27(24-21)18-13-32-14-18/h2-7,9-10,18H,8,11-14H2,1H3,(H,24,25)
Standard InChI Key: FWHOGKGECLFNKI-UHFFFAOYSA-N
Associated Targets(Human)
Beta-1,4-mannosyl-glycoprotein 4-beta-N-acetylglucosaminyltransferase 38 Activities
Liver microsome 8277 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: 469.52 | Molecular Weight (Monoisotopic): 469.1420 | AlogP: 1.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.65 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.70 | CX Basic pKa: | CX LogP: 1.24 | CX LogD: 0.36 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.56 | Np Likeness Score: -1.42 |
References
| 1. Huard K, Londregan AT, Tesz G, Bahnck KB, Magee TV, Hepworth D, Polivkova J, Coffey SB, Pabst BA, Gosset JR, Nigam A, Kou K, Sun H, Lee K, Herr M, Boehm M, Carpino PA, Goodwin B, Perreault C, Li Q, Jorgensen CC, Tkalcevic GT, Subashi TA, Ahn K.. (2015) Discovery of Selective Small Molecule Inhibitors of Monoacylglycerol Acyltransferase 3., 58 (18): [PMID:26258602] [10.1021/acs.jmedchem.5b01008] |
Source
Source(1):