| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2207802
Max Phase: Preclinical
Molecular Formula: C37H43N3O2
Molecular Weight: 561.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
Standard InChI: InChI=1S/C37H43N3O2/c1-22(2)30-6-5-7-31(23(3)4)35(30)40-36(41)27-8-13-32-33(17-27)39-34(38-32)21-42-29-11-9-28(10-12-29)37-18-24-14-25(19-37)16-26(15-24)20-37/h5-13,17,22-26H,14-16,18-21H2,1-4H3,(H,38,39)(H,40,41)
Standard InChI Key: PJEPKDMURRJOBR-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: 561.77 | Molecular Weight (Monoisotopic): 561.3355 | AlogP: 9.11 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.52 | CX Basic pKa: 3.72 | CX LogP: 8.83 | CX LogD: 8.83 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.23 | Np Likeness Score: -0.99 |
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):