| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2207808
Max Phase: Preclinical
Molecular Formula: C30H35N3O3
Molecular Weight: 485.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC[C@H]1CCCO1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
Standard InChI: InChI=1S/C30H35N3O3/c34-29(31-17-25-2-1-9-35-25)22-3-8-26-27(13-22)33-28(32-26)18-36-24-6-4-23(5-7-24)30-14-19-10-20(15-30)12-21(11-19)16-30/h3-8,13,19-21,25H,1-2,9-12,14-18H2,(H,31,34)(H,32,33)/t19?,20?,21?,25-,30?/m1/s1
Standard InChI Key: LDAPSCDGXFXAHJ-VWFFAVBPSA-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: 485.63 | Molecular Weight (Monoisotopic): 485.2678 | AlogP: 5.52 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.24 | 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: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.46 | Np Likeness Score: -1.06 |
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):