| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4098964
Max Phase: Preclinical
Molecular Formula: C22H26ClN7O
Molecular Weight: 439.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C([C@@H]1CCCN(c2ccc3nc(C4(n5cc(Cl)cn5)CC4)[nH]c3n2)C1)N1CCCC1
Standard InChI: InChI=1S/C22H26ClN7O/c23-16-12-24-30(14-16)22(7-8-22)21-25-17-5-6-18(26-19(17)27-21)29-11-3-4-15(13-29)20(31)28-9-1-2-10-28/h5-6,12,14-15H,1-4,7-11,13H2,(H,25,26,27)/t15-/m1/s1
Standard InChI Key: PZHNKPBYOPQTRG-OAHLLOKOSA-N
Associated Targets(Human)
Diacylglycerol O-acyltransferase 2 347 Activities
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: 439.95 | Molecular Weight (Monoisotopic): 439.1887 | AlogP: 3.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.23 | CX Basic pKa: 3.34 | CX LogP: 2.91 | CX LogD: 2.91 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -1.46 |
References
| 1. (2016) Diacylglycerol acyltransferase 2 inhibitors, |
| 2. Schwaid AG, Cornella-Taracido I.. (2018) Causes and Significance of Increased Compound Potency in Cellular or Physiological Contexts., 61 (5): [PMID:28820267] [10.1021/acs.jmedchem.7b00762] |
Source
Source(2):