ID: ALA3605825
Chembl Id: CHEMBL3605825
PubChem CID: 89939321
Max Phase: Preclinical
Molecular Formula: C28H32FN3O4S
Molecular Weight: 525.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCOc1cc(F)ccc1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)Nc1ccc(C(C)(C)C)cc1)C2
Standard InChI: InChI=1S/C28H32FN3O4S/c1-5-14-36-26-16-22(29)9-13-25(26)31-37(34,35)24-12-6-19-17-32(18-20(19)15-24)27(33)30-23-10-7-21(8-11-23)28(2,3)4/h6-13,15-16,31H,5,14,17-18H2,1-4H3,(H,30,33)
Standard InChI Key: BPHOUHRRPZERQI-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: 525.65 | Molecular Weight (Monoisotopic): 525.2098 | AlogP: 6.26 | #Rotatable Bonds: 7 |
| 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: 5.70 | CX LogD: 5.31 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.38 | Np Likeness Score: -1.96 |
| 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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