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ID: ALA3585875
Max Phase: Preclinical
Molecular Formula: C20H26F2N2O5
Molecular Weight: 412.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CO/N=C/c1ccc(OC(F)F)c(OC2CCCC2)c1)N1CCC(O)CC1
Standard InChI: InChI=1S/C20H26F2N2O5/c21-20(22)29-17-6-5-14(11-18(17)28-16-3-1-2-4-16)12-23-27-13-19(26)24-9-7-15(25)8-10-24/h5-6,11-12,15-16,20,25H,1-4,7-10,13H2/b23-12+
Standard InChI Key: SUSOJPQGOKDRRD-FSJBWODESA-N
Associated Targets(Human)
Phosphodiesterase 4D 3546 Activities
Phosphodiesterase 4A 1943 Activities
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Phosphodiesterase 4B 2748 Activities
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Phosphodiesterase 4C 258 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 412.43 | Molecular Weight (Monoisotopic): 412.1810 | AlogP: 2.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 80.59 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.97 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.52 | Np Likeness Score: -1.00 |
References
| 1. Brullo C, Massa M, Villa C, Ricciarelli R, Rivera D, Pronzato MA, Fedele E, Barocelli E, Bertoni S, Flammini L, Bruno O.. (2015) Synthesis, biological activities and pharmacokinetic properties of new fluorinated derivatives of selective PDE4D inhibitors., 23 (13): [PMID:25936260] [10.1016/j.bmc.2015.04.027] |
Source
Source(1):