ID: ALA2069695
Chembl Id: CHEMBL2069695
PubChem CID: 59185907
Max Phase: Preclinical
Molecular Formula: C23H28BrN3O5
Molecular Weight: 506.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(C(=O)N/N=C/c1cc(OC)c(Br)c(OC)c1)c1ccc(N2CCOCC2)cc1
Standard InChI: InChI=1S/C23H28BrN3O5/c1-4-32-22(17-5-7-18(8-6-17)27-9-11-31-12-10-27)23(28)26-25-15-16-13-19(29-2)21(24)20(14-16)30-3/h5-8,13-15,22H,4,9-12H2,1-3H3,(H,26,28)/b25-15+
Standard InChI Key: JELWNKMMTVTJFN-MFKUBSTISA-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: 506.40 | Molecular Weight (Monoisotopic): 505.1212 | AlogP: 3.53 | #Rotatable Bonds: 9 |
| Polar Surface Area: 81.62 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.49 | CX Basic pKa: 1.47 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -1.27 |
| 1. Cutshall NS, Onrust R, Rohde A, Gragerov S, Hamilton L, Harbol K, Shen HR, McKee S, Zuta C, Gragerova G, Florio V, Wheeler TN, Gage JL.. (2012) Novel 2-methoxyacylhydrazones as potent, selective PDE10A inhibitors with activity in animal models of schizophrenia., 22 (17): [PMID:22841436] [10.1016/j.bmcl.2012.07.007] |
Source(1):
