ID: ALA2315591
Chembl Id: CHEMBL2315591
PubChem CID: 71719800
Max Phase: Preclinical
Molecular Formula: C25H26FNO7
Molecular Weight: 471.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)C1=CN(Cc2ccc(OC)c(OO)c2)C=C(C(=O)OCC)C1c1cccc(F)c1
Standard InChI: InChI=1S/C25H26FNO7/c1-4-32-24(28)19-14-27(13-16-9-10-21(31-3)22(11-16)34-30)15-20(25(29)33-5-2)23(19)17-7-6-8-18(26)12-17/h6-12,14-15,23,30H,4-5,13H2,1-3H3
Standard InChI Key: XDTGDGBOLCEITP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 471.48 | Molecular Weight (Monoisotopic): 471.1693 | AlogP: 4.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 94.53 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.47 | CX Basic pKa: ┄ | CX LogP: 4.15 | CX LogD: 4.15 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -0.37 |
| 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] |
Source(1):
