| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2207812
Max Phase: Preclinical
Molecular Formula: C26H21N3O3
Molecular Weight: 423.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccco1)c1ccc2[nH]c(COc3ccc(-c4ccccc4)cc3)nc2c1
Standard InChI: InChI=1S/C26H21N3O3/c30-26(27-16-22-7-4-14-31-22)20-10-13-23-24(15-20)29-25(28-23)17-32-21-11-8-19(9-12-21)18-5-2-1-3-6-18/h1-15H,16-17H2,(H,27,30)(H,28,29)
Standard InChI Key: VBTUYVBMTVQLAC-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: 423.47 | Molecular Weight (Monoisotopic): 423.1583 | AlogP: 5.33 | #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: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.59 |
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):