| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2207795
Max Phase: Preclinical
Molecular Formula: C25H26N2O3
Molecular Weight: 402.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
Standard InChI: InChI=1S/C25H26N2O3/c28-24(29)18-1-6-21-22(10-18)27-23(26-21)14-30-20-4-2-19(3-5-20)25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,26,27)(H,28,29)
Standard InChI Key: HYJJDZUNMLTIFK-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: 402.49 | Molecular Weight (Monoisotopic): 402.1943 | AlogP: 5.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.21 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.27 | CX Basic pKa: 3.91 | CX LogP: 4.24 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -0.80 |
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):