ID: ALA3605822
Chembl Id: CHEMBL3605822
PubChem CID: 118074506
Max Phase: Preclinical
Molecular Formula: C27H30FN3O3S
Molecular Weight: 495.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C2
Standard InChI: InChI=1S/C27H30FN3O3S/c1-5-18-14-22(28)9-13-25(18)30-35(33,34)24-12-6-19-16-31(17-20(19)15-24)26(32)29-23-10-7-21(8-11-23)27(2,3)4/h6-15,30H,5,16-17H2,1-4H3,(H,29,32)
Standard InChI Key: MLYLABCLSXJCQN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 495.62 | Molecular Weight (Monoisotopic): 495.1992 | AlogP: 6.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.94 | CX Basic pKa: ┄ | CX LogP: 5.93 | CX LogD: 5.84 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -1.99 |
| 1. Busujima T, Tanaka H, Shirasaki Y, Munetomo E, Saito M, Kitano K, Minagawa T, Yoshida K, Osaki N, Sato N.. (2015) Identification of 2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide (29) as an orally available MGAT2 inhibitor., 23 (17): [PMID:26210160] [10.1016/j.bmc.2015.06.065] |
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