| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2207800
Max Phase: Preclinical
Molecular Formula: C30H35N3O2
Molecular Weight: 469.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1)N1CCCCC1
Standard InChI: InChI=1S/C30H35N3O2/c34-29(33-10-2-1-3-11-33)23-4-9-26-27(15-23)32-28(31-26)19-35-25-7-5-24(6-8-25)30-16-20-12-21(17-30)14-22(13-20)18-30/h4-9,15,20-22H,1-3,10-14,16-19H2,(H,31,32)
Standard InChI Key: VOQVIPZSFBVKNT-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: 469.63 | Molecular Weight (Monoisotopic): 469.2729 | AlogP: 6.24 | #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: 5.40 | CX LogD: 5.40 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.48 | Np Likeness Score: -1.17 |
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):