ID: ALA2017538
Chembl Id: CHEMBL2017538
PubChem CID: 70693790
Max Phase: Preclinical
Molecular Formula: C17H21BrN2
Molecular Weight: 333.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)Cc2cnn(C(C)(C)C)c2-c2cc(Br)ccc21
Standard InChI: InChI=1S/C17H21BrN2/c1-16(2,3)20-15-11(10-19-20)9-17(4,5)14-7-6-12(18)8-13(14)15/h6-8,10H,9H2,1-5H3
Standard InChI Key: QLRSIWIECNWUAE-UHFFFAOYSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 333.27 | Molecular Weight (Monoisotopic): 332.0888 | AlogP: 4.90 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.90 | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -0.46 |
| 1. Reddy TS, Kumar KS, Meda CL, Kandale A, Rambabu D, Krishna GR, Hariprasad C, Rao VV, Venkataiah S, Reddy CM, Naidu A, Dubey PK, Parsa KV, Pal M.. (2012) Conformationally restricted novel pyrazole derivatives: synthesis of 1,8-disubstituted 5,5-dimethyl-4,5-dihydro-1H-benzo[g]indazoles as a new class of PDE4 inhibitors., 22 (9): [PMID:22464134] [10.1016/j.bmcl.2012.03.029] |
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