ID: ALA2315588
Chembl Id: CHEMBL2315588
PubChem CID: 4198517
Max Phase: Preclinical
Molecular Formula: C26H28ClNO6
Molecular Weight: 485.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1=CN(Cc2ccc(OC)c(OC)c2)C=C(C(=O)OCC)C1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C26H28ClNO6/c1-5-33-25(29)20-15-28(14-17-7-12-22(31-3)23(13-17)32-4)16-21(26(30)34-6-2)24(20)18-8-10-19(27)11-9-18/h7-13,15-16,24H,5-6,14H2,1-4H3
Standard InChI Key: WKCDVFJDCRXNJP-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 485.96 | Molecular Weight (Monoisotopic): 485.1605 | AlogP: 4.85 | #Rotatable Bonds: 9 |
| Polar Surface Area: 74.30 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.84 | CX LogD: 4.84 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -0.60 |
| 1. Poondra RR, Nallamelli RV, Meda CL, Srinivas BN, Grover A, Muttabathula J, Voleti SR, Sridhar B, Pal M, Parsa KV.. (2013) Discovery of novel 1,4-dihydropyridine-based PDE4 inhibitors., 23 (4): [PMID:23294698] [10.1016/j.bmcl.2012.11.121] |
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