ID: ALA2207796
Chembl Id: CHEMBL2207796
PubChem CID: 24812206
Max Phase: Preclinical
Molecular Formula: C25H27N3O2
Molecular Weight: 401.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1
Standard InChI: InChI=1S/C25H27N3O2/c26-24(29)18-1-6-21-22(10-18)28-23(27-21)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,(H2,26,29)(H,27,28)
Standard InChI Key: PUNUAKCTTAYYNN-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: 401.51 | Molecular Weight (Monoisotopic): 401.2103 | AlogP: 4.71 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.00 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.70 | CX Basic pKa: 3.96 | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.03 |
| 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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