ID: ALA1729165
Chembl Id: CHEMBL1729165
PubChem CID: 49789106
Max Phase: Preclinical
Molecular Formula: C29H26N2O3
Molecular Weight: 450.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccccc2)cc1COc1ccccc1
Standard InChI: InChI=1S/C29H26N2O3/c1-33-27-17-16-22(18-23(27)20-34-24-12-6-3-7-13-24)28-30-26-15-9-8-14-25(26)29(32)31(28)19-21-10-4-2-5-11-21/h2-18,28,30H,19-20H2,1H3
Standard InChI Key: JPMHOACSNJKJJJ-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: 450.54 | Molecular Weight (Monoisotopic): 450.1943 | AlogP: 6.04 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.43 | CX Basic pKa: ┄ | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.37 | Np Likeness Score: -0.77 |
| 1. PubChem BioAssay data set, |
| 2. Englund EE, Neumann S, Eliseeva E, McCoy JG, Titus S, Zheng W, Southall N, Shin P, Leister W, Thomas CJ, Inglese J, Austin CP, Gershengorn MC, Huang W.. (2011) The Synthesis and Evaluation of Dihydroquinazolin-4-ones and Quinazolin-4-ones as Thyroid Stimulating Hormone Receptor Agonists., 2 (10): [PMID:22408719] [10.1039/c1md00145k] |
Source(2):
