| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2207804
Max Phase: Preclinical
Molecular Formula: C31H32N4O2
Molecular Weight: 492.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccn1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
Standard InChI: InChI=1S/C31H32N4O2/c36-30(33-18-25-3-1-2-10-32-25)23-4-9-27-28(14-23)35-29(34-27)19-37-26-7-5-24(6-8-26)31-15-20-11-21(16-31)13-22(12-20)17-31/h1-10,14,20-22H,11-13,15-19H2,(H,33,36)(H,34,35)
Standard InChI Key: IYMSQGLWZLNQDO-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: 492.62 | Molecular Weight (Monoisotopic): 492.2525 | AlogP: 5.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 79.90 | 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: 4.35 | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: -1.46 |
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):