ID: ALA3605830
Chembl Id: CHEMBL3605830
PubChem CID: 118074486
Max Phase: Preclinical
Molecular Formula: C29H34FN3O4S
Molecular Weight: 539.67
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(F)c1
Standard InChI: InChI=1S/C29H34FN3O4S/c1-5-6-15-37-24-12-14-27(26(30)17-24)32-38(35,36)25-13-7-20-18-33(19-21(20)16-25)28(34)31-23-10-8-22(9-11-23)29(2,3)4/h7-14,16-17,32H,5-6,15,18-19H2,1-4H3,(H,31,34)
Standard InChI Key: OYROAJMRGLCXAU-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: 539.67 | Molecular Weight (Monoisotopic): 539.2254 | AlogP: 6.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.59 | CX Basic pKa: ┄ | CX LogP: 6.14 | CX LogD: 6.12 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.31 | Np Likeness Score: -1.86 |
| 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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