| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2441213
Max Phase: Preclinical
Molecular Formula: C20H19F3N4O3
Molecular Weight: 420.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCN(C)c1ccc(NC(=O)c2oc(-c3ccccc3)nc2C(F)(F)F)cn1
Standard InChI: InChI=1S/C20H19F3N4O3/c1-27(10-11-29-2)15-9-8-14(12-24-15)25-18(28)16-17(20(21,22)23)26-19(30-16)13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3,(H,25,28)
Standard InChI Key: MMYFMBQUBPANLM-UHFFFAOYSA-N
Associated Targets(Human)
Diacylglycerol O-acyltransferase 1 1719 Activities
Associated Targets(non-human)
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Diacylglycerol O-acyltransferase 1 342 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: 420.39 | Molecular Weight (Monoisotopic): 420.1409 | AlogP: 4.09 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.06 | CX Basic pKa: 5.50 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.62 | Np Likeness Score: -1.83 |
References
| 1. Kim HM, Smith MD, Kim JH, Caplen MA, Chan TY, McKittrick BA, Cook JA, van Heek M, Lachowicz J.. (2013) Identification of 2-aminooxazole amides as acyl-CoA: diacylglycerol acyltransferase 1 (DGAT1) inhibitors through scaffold hopping strategy., 23 (23): [PMID:24120540] [10.1016/j.bmcl.2013.09.048] |
Source
Source(1):