ID: ALA2376303
Chembl Id: CHEMBL2376303
PubChem CID: 71571356
Max Phase: Preclinical
Molecular Formula: C18H17F2N3O4S
Molecular Weight: 409.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)ccc2NC1=O
Standard InChI: InChI=1S/C18H17F2N3O4S/c1-3-18(2)17(25)21-14-7-5-11(9-12(14)16(24)22-18)28(26,27)23-15-6-4-10(19)8-13(15)20/h4-9,23H,3H2,1-2H3,(H,21,25)(H,22,24)/t18-/m0/s1
Standard InChI Key: APXWBCMMYGRMJI-SFHVURJKSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 409.41 | Molecular Weight (Monoisotopic): 409.0908 | AlogP: 2.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 104.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.50 | CX Basic pKa: ┄ | CX LogP: 2.93 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.72 | Np Likeness Score: -1.52 |
| 1. Barlind JG, Buckett LK, Crosby SG, Davidsson Ö, Emtenäs H, Ertan A, Jurva U, Lemurell M, Gutierrez PM, Nilsson K, O'Mahony G, Petersson AU, Redzic A, Wågberg F, Yuan ZQ.. (2013) Identification and design of a novel series of MGAT2 inhibitors., 23 (9): [PMID:23541669] [10.1016/j.bmcl.2013.02.084] |
| 2. Scott JS, Berry DJ, Brown HS, Buckett L, Clarke DS, Goldberg K, Hudson JA, Leach AG, MacFaul PA, Raubo P, Robb G. (2013) Achieving improved permeability by hydrogen bond donor modulation in a series of MGAT2 inhibitors, 4 (9): [10.1039/C3MD00156C] |
| 3. Devasthale P, Cheng D.. (2018) Monoacylglycerol Acyltransferase 2 (MGAT2) Inhibitors for the Treatment of Metabolic Diseases and Nonalcoholic Steatohepatitis (NASH)., 61 (22): [PMID:29986142] [10.1021/acs.jmedchem.8b00864] |
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