ID: ALA3427472
Chembl Id: CHEMBL3427472
PubChem CID: 53347986
Max Phase: Preclinical
Molecular Formula: C23H32N6O4
Molecular Weight: 456.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nnn(CC(=O)N(C3CCCCC3)C(C)C(=O)NC3CC3)n2)cc1OC
Standard InChI: InChI=1S/C23H32N6O4/c1-15(23(31)24-17-10-11-17)29(18-7-5-4-6-8-18)21(30)14-28-26-22(25-27-28)16-9-12-19(32-2)20(13-16)33-3/h9,12-13,15,17-18H,4-8,10-11,14H2,1-3H3,(H,24,31)
Standard InChI Key: WDRJZVAORNSMHB-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: 456.55 | Molecular Weight (Monoisotopic): 456.2485 | AlogP: 2.19 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.62 | Np Likeness Score: -1.66 |
| 1. Dockendorff C, Faloon PW, Germain A, Yu M, Youngsaye W, Nag PP, Bennion M, Penman M, Nieland TJ, Dandapani S, Perez JR, Munoz B, Palmer MA, Schreiber SL, Krieger M.. (2015) Discovery of bisamide-heterocycles as inhibitors of scavenger receptor BI (SR-BI)-mediated lipid uptake., 25 (12): [PMID:25958245] [10.1016/j.bmcl.2015.03.074] |
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