ID: ALA3605821
Chembl Id: CHEMBL3605821
PubChem CID: 118074498
Max Phase: Preclinical
Molecular Formula: C25H25ClFN3O3S
Molecular Weight: 502.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(NC(=O)N2Cc3ccc(S(=O)(=O)Nc4ccc(F)cc4Cl)cc3C2)cc1
Standard InChI: InChI=1S/C25H25ClFN3O3S/c1-25(2,3)18-5-8-20(9-6-18)28-24(31)30-14-16-4-10-21(12-17(16)15-30)34(32,33)29-23-11-7-19(27)13-22(23)26/h4-13,29H,14-15H2,1-3H3,(H,28,31)
Standard InChI Key: ZUVVIQMSRJCLSZ-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: 502.01 | Molecular Weight (Monoisotopic): 501.1289 | AlogP: 6.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.51 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.94 | CX Basic pKa: ┄ | CX LogP: 5.58 | CX LogD: 5.57 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -2.17 |
| 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):
