ID: ALA2069694
Chembl Id: CHEMBL2069694
Cas Number: 1207549-69-6
PubChem CID: 59185923
Max Phase: Preclinical
Molecular Formula: C21H21BrN4O4
Molecular Weight: 473.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(/C=N/NC(=O)C(OC)c2ccc(-n3cccn3)cc2)cc(OC)c1Br
Standard InChI: InChI=1S/C21H21BrN4O4/c1-28-17-11-14(12-18(29-2)19(17)22)13-23-25-21(27)20(30-3)15-5-7-16(8-6-15)26-10-4-9-24-26/h4-13,20H,1-3H3,(H,25,27)/b23-13+
Standard InChI Key: YPIBFZQJCQFGFY-YDZHTSKRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 473.33 | Molecular Weight (Monoisotopic): 472.0746 | AlogP: 3.49 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.49 | CX Basic pKa: 1.70 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.79 |
| 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] |
| 2. 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] |
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