| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2441212
Max Phase: Preclinical
Molecular Formula: C24H25ClF3N7O2
Molecular Weight: 535.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(N2CCN(c3ncccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
Standard InChI: InChI=1S/C24H25ClF3N7O2/c25-17-5-4-8-29-21(17)34-13-11-33(12-14-34)18-7-6-16(15-30-18)31-22(36)19-20(24(26,27)28)32-23(37-19)35-9-2-1-3-10-35/h4-8,15H,1-3,9-14H2,(H,31,36)
Standard InChI Key: XVKYSWFMXPNTHN-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 |
|---|
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 |
|---|
Properties
| Molecular Weight: 535.96 | Molecular Weight (Monoisotopic): 535.1710 | AlogP: 4.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.63 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 5.54 | CX LogP: 5.04 | CX LogD: 5.03 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.50 | Np Likeness Score: -1.98 |
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):