| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2441600
Max Phase: Preclinical
Molecular Formula: C31H28F6N2O4
Molecular Weight: 606.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cc1
Standard InChI: InChI=1S/C31H28F6N2O4/c1-19-4-6-20(7-5-19)25-18-29(31(35,36)37,21-8-12-24(13-9-21)43-17-3-16-30(32,33)34)39-28(41)26(25)27(40)38-22-10-14-23(42-2)15-11-22/h4-15H,3,16-18H2,1-2H3,(H,38,40)(H,39,41)
Standard InChI Key: FBBPRPJENPWDPL-UHFFFAOYSA-N
Associated Targets(Human)
2-acylglycerol O-acyltransferase 2 219 Activities
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 703 Activities
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Associated Targets(non-human)
Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase 71 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 606.56 | Molecular Weight (Monoisotopic): 606.1953 | AlogP: 7.09 | #Rotatable Bonds: 9 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.97 | CX Basic pKa: | CX LogP: 6.78 | CX LogD: 6.77 |
| Aromatic Rings: 3 | Heavy Atoms: 43 | QED Weighted: 0.15 | Np Likeness Score: -0.58 |
References
| 1. Abdel-Magid AF.. (2013) Fighting Obesity and Metabolic Disorders with MGAT-2 Inhibitors., 4 (10): [PMID:24900580] [10.1021/ml400272q] |
| 2. (2015) Aryl dihydropyridinones and piperidinone MGAT2 inhibitors, |
| 3. Turdi H, Chao H, Hangeland JJ, Ahmad S, Meng W, Brigance R, Zhao G, Wang W, Moore F, Ye XY, Mathur A, Hou X, Kempson J, Wu DR, Li YX, Azzara AV, Ma Z, Chu CH, Chen L, Cullen MJ, Rooney S, Harvey S, Kopcho L, Panemangelor R, Abell L, O'Malley K, Keim WJ, Dierks E, Chang S, Foster K, Apedo A, Harden D, Dabros M, Gao Q, Pelleymounter MA, Whaley JM, Robl JA, Cheng D, Lawrence RM, Devasthale P.. (2021) Screening Hit to Clinical Candidate: Discovery of BMS-963272, a Potent, Selective MGAT2 Inhibitor for the Treatment of Metabolic Disorders., 64 (19.0): [PMID:34613725] [10.1021/acs.jmedchem.1c01356] |
Source
Source(2):