| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2207806
Max Phase: Preclinical
Molecular Formula: C31H33N3O3
Molecular Weight: 495.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccoc1CNC(=O)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
Standard InChI: InChI=1S/C31H33N3O3/c1-19-8-9-36-28(19)17-32-30(35)23-2-7-26-27(13-23)34-29(33-26)18-37-25-5-3-24(4-6-25)31-14-20-10-21(15-31)12-22(11-20)16-31/h2-9,13,20-22H,10-12,14-18H2,1H3,(H,32,35)(H,33,34)
Standard InChI Key: MQJHFLHSZQENPV-UHFFFAOYSA-N
Associated Targets(non-human)
Diacylglycerol O-acyltransferase 1 43 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: 495.62 | Molecular Weight (Monoisotopic): 495.2522 | AlogP: 6.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 80.15 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.68 | CX Basic pKa: 3.94 | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.31 | Np Likeness Score: -0.89 |
References
| 1. Lee K, Goo JI, Jung HY, Kim M, Boovanahalli SK, Park HR, Kim MO, Kim DH, Lee HS, Choi Y.. (2012) Discovery of a novel series of benzimidazole derivatives as diacylglycerol acyltransferase inhibitors., 22 (24): [PMID:23141914] [10.1016/j.bmcl.2012.10.046] |
Source
Source(1):