ID: ALA3605834
Chembl Id: CHEMBL3605834
PubChem CID: 89939222
Max Phase: Preclinical
Molecular Formula: C27H31FN2O2S
Molecular Weight: 466.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(CCN2CCc3ccc(S(=O)(=O)Nc4ccc(F)cc4)cc3C2)cc1
Standard InChI: InChI=1S/C27H31FN2O2S/c1-27(2,3)23-7-4-20(5-8-23)14-16-30-17-15-21-6-13-26(18-22(21)19-30)33(31,32)29-25-11-9-24(28)10-12-25/h4-13,18,29H,14-17,19H2,1-3H3
Standard InChI Key: RDLRORHWOZYTGM-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: 466.62 | Molecular Weight (Monoisotopic): 466.2090 | AlogP: 5.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.21 | CX Basic pKa: 7.39 | CX LogP: 5.77 | CX LogD: 5.68 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.52 | Np Likeness Score: -1.66 |
| 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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