| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2207799
Max Phase: Preclinical
Molecular Formula: C29H33N3O2
Molecular Weight: 455.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1)N1CCCC1
Standard InChI: InChI=1S/C29H33N3O2/c33-28(32-9-1-2-10-32)22-3-8-25-26(14-22)31-27(30-25)18-34-24-6-4-23(5-7-24)29-15-19-11-20(16-29)13-21(12-19)17-29/h3-8,14,19-21H,1-2,9-13,15-18H2,(H,30,31)
Standard InChI Key: AWINIWVGOSGGPM-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: 455.60 | Molecular Weight (Monoisotopic): 455.2573 | AlogP: 5.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 58.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.67 | CX Basic pKa: 3.93 | CX LogP: 4.95 | CX LogD: 4.95 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.53 | Np Likeness Score: -1.20 |
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):