| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3613339
Max Phase: Preclinical
Molecular Formula: C31H32N2O5
Molecular Weight: 512.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCNC(=O)c1ccc2ccccc2c1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
Standard InChI: InChI=1S/C31H32N2O5/c34-28(32-11-12-33-29(35)23-6-5-20-3-1-2-4-22(20)15-23)21-7-9-26(10-8-21)38-27-24-13-19-14-25(27)18-31(16-19,17-24)30(36)37/h1-10,15,19,24-25,27H,11-14,16-18H2,(H,32,34)(H,33,35)(H,36,37)
Standard InChI Key: WJEXMOCWZSKYTJ-UHFFFAOYSA-N
Associated Targets(Human)
Diacylglycerol O-acyltransferase 1 1719 Activities
Associated Targets(non-human)
Diacylglycerol O-acyltransferase 1 342 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 |
|---|
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: 512.61 | Molecular Weight (Monoisotopic): 512.2311 | AlogP: 4.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.73 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.05 | CX Basic pKa: | CX LogP: 4.42 | CX LogD: 1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -0.23 |
References
| 1. Pagire SH, Pagire HS, Lee GB, Han SJ, Kwak HJ, Kim JY, Kim KY, Rhee SD, Ryu JI, Song JS, Bae MA, Park MJ, Kim D, Lee DH, Ahn JH.. (2015) Discovery and optimization of adamantane carboxylic acid derivatives as potent diacylglycerol acyltransferase 1 inhibitors for the potential treatment of obesity and diabetes., 101 [PMID:26218650] [10.1016/j.ejmech.2015.06.043] |
Source
Source(1):