| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2441209
Max Phase: Preclinical
Molecular Formula: C27H29ClF3N7O3
Molecular Weight: 592.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(N2CCCN(C(=O)Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F
Standard InChI: InChI=1S/C27H29ClF3N7O3/c28-19-7-2-3-8-20(19)34-25(40)37-14-6-13-36(15-16-37)21-10-9-18(17-32-21)33-24(39)22-23(27(29,30)31)35-26(41-22)38-11-4-1-5-12-38/h2-3,7-10,17H,1,4-6,11-16H2,(H,33,39)(H,34,40)
Standard InChI Key: IBHUPSBTJQPBNN-UHFFFAOYSA-N
Associated Targets(Human)
Diacylglycerol O-acyltransferase 1 1719 Activities
Associated Targets(non-human)
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: 592.02 | Molecular Weight (Monoisotopic): 591.1973 | AlogP: 5.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.84 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.04 | CX Basic pKa: 5.48 | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.39 | Np Likeness Score: -2.16 |
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):