ID: ALA3605824
Chembl Id: CHEMBL3605824
PubChem CID: 118074526
Max Phase: Preclinical
Molecular Formula: C27H30FN3O4S
Molecular Weight: 511.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C2
Standard InChI: InChI=1S/C27H30FN3O4S/c1-5-35-25-15-21(28)9-13-24(25)30-36(33,34)23-12-6-18-16-31(17-19(18)14-23)26(32)29-22-10-7-20(8-11-22)27(2,3)4/h6-15,30H,5,16-17H2,1-4H3,(H,29,32)
Standard InChI Key: HHJXTKVAIKQFLW-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: 511.62 | Molecular Weight (Monoisotopic): 511.1941 | AlogP: 5.87 | #Rotatable Bonds: 6 |
| 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: 7.10 | CX Basic pKa: ┄ | CX LogP: 5.18 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.43 | Np Likeness Score: -2.04 |
| 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] |
Source(1):
