| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2387411
Max Phase: Preclinical
Molecular Formula: C30H41N3O8S
Molecular Weight: 603.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(=O)CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1
Standard InChI: InChI=1S/C30H41N3O8S/c1-4-6-12-30(5-2)19-42(39,40)25-13-21(17-32-26(34)18-31-22(14-27(35)36)15-28(37)38)24(41-3)16-23(25)29(33-30)20-10-8-7-9-11-20/h7-11,13,16,22,29,31,33H,4-6,12,14-15,17-19H2,1-3H3,(H,32,34)(H,35,36)(H,37,38)/t29-,30-/m1/s1
Standard InChI Key: GBEUTSGBUHICLW-LOYHVIPDSA-N
Associated Targets(Human)
Ileal bile acid transporter 415 Activities
Associated Targets(non-human)
MDCK 10148 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Rattus norvegicus 775804 Activities
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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: 603.74 | Molecular Weight (Monoisotopic): 603.2614 | AlogP: 3.02 | #Rotatable Bonds: 15 |
| Polar Surface Area: 171.13 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.84 | CX Basic pKa: 8.75 | CX LogP: -1.51 | CX LogD: -3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.20 | Np Likeness Score: -0.28 |
References
| 1. Wu Y, Aquino CJ, Cowan DJ, Anderson DL, Ambroso JL, Bishop MJ, Boros EE, Chen L, Cunningham A, Dobbins RL, Feldman PL, Harston LT, Kaldor IW, Klein R, Liang X, McIntyre MS, Merrill CL, Patterson KM, Prescott JS, Ray JS, Roller SG, Yao X, Young A, Yuen J, Collins JL.. (2013) Discovery of a highly potent, nonabsorbable apical sodium-dependent bile acid transporter inhibitor (GSK2330672) for treatment of type 2 diabetes., 56 (12): [PMID:23678871] [10.1021/jm400459m] |
Source
Source(1):