ID: ALA3605826
Chembl Id: CHEMBL3605826
PubChem CID: 89939154
Max Phase: Preclinical
Molecular Formula: C27H31N3O5S
Molecular Weight: 509.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)Nc2ccc(C(C)(C)C)cc2)C3)c(OC)c1
Standard InChI: InChI=1S/C27H31N3O5S/c1-27(2,3)20-7-9-21(10-8-20)28-26(31)30-16-18-6-12-23(14-19(18)17-30)36(32,33)29-24-13-11-22(34-4)15-25(24)35-5/h6-15,29H,16-17H2,1-5H3,(H,28,31)
Standard InChI Key: XIGBIOBQRBOYIG-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: 509.63 | Molecular Weight (Monoisotopic): 509.1984 | AlogP: 5.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.97 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.19 | CX Basic pKa: ┄ | CX LogP: 4.52 | CX LogD: 4.17 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.47 | Np Likeness Score: -1.65 |
| 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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