ID: ALA2207797
Chembl Id: CHEMBL2207797
PubChem CID: 24967620
Max Phase: Preclinical
Molecular Formula: C27H31N3O2
Molecular Weight: 429.56
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
Standard InChI: InChI=1S/C27H31N3O2/c1-30(2)26(31)20-3-8-23-24(12-20)29-25(28-23)16-32-22-6-4-21(5-7-22)27-13-17-9-18(14-27)11-19(10-17)15-27/h3-8,12,17-19H,9-11,13-16H2,1-2H3,(H,28,29)
Standard InChI Key: JSFUNDWSNQBBIY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 429.56 | Molecular Weight (Monoisotopic): 429.2416 | AlogP: 5.31 | #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: 10.68 | CX Basic pKa: 3.93 | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.60 | Np Likeness Score: -1.24 |
| 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] |
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