Standard InChI: InChI=1S/C22H34N2O5/c1-16-12-24(13-17(2)28-16)14-19(25)15-27-23-11-18-8-9-21(26-3)22(10-18)29-20-6-4-5-7-20/h8-11,16-17,19-20,25H,4-7,12-15H2,1-3H3/b23-11+
Standard InChI Key: QBFMCJASXXCKML-FOKLQQMPSA-N
Associated Targets(Human)
Phosphodiesterase 5A 5113 Activities
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Phosphodiesterase 1C 228 Activities
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Phosphodiesterase 4D 3546 Activities
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Phosphodiesterase 4C 258 Activities
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Phosphodiesterase 4B 2748 Activities
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Phosphodiesterase 4A 1943 Activities
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Phosphodiesterase 4 3344 Activities
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Associated Targets(non-human)
Mus musculus 284745 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
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Properties
Molecular Weight: 406.52
Molecular Weight (Monoisotopic): 406.2468
AlogP: 2.84
#Rotatable Bonds: 9
Polar Surface Area: 72.75
Molecular Species: NEUTRAL
HBA: 7
HBD: 1
#RO5 Violations: 0
HBA (Lipinski): 7
HBD (Lipinski): 1
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.54
CX LogP: 3.12
CX LogD: 2.74
Aromatic Rings: 1
Heavy Atoms: 29
QED Weighted: 0.50
Np Likeness Score: -0.58
References
1.Bruno O, Romussi A, Spallarossa A, Brullo C, Schenone S, Bondavalli F, Vanthuyne N, Roussel C.. (2009) New selective phosphodiesterase 4D inhibitors differently acting on long, short, and supershort isoforms., 52 (21):[PMID:19827751][10.1021/jm900977c]
2.Brullo C, Massa M, Rocca M, Rotolo C, Guariento S, Rivera D, Ricciarelli R, Fedele E, Fossa P, Bruno O.. (2014) Synthesis, biological evaluation, and molecular modeling of new 3-(cyclopentyloxy)-4-methoxybenzaldehyde O-(2-(2,6-dimethylmorpholino)-2-oxoethyl) Oxime (GEBR-7b) related phosphodiesterase 4D (PDE4D) inhibitors., 57 (16):[PMID:25126889][10.1021/jm500855w]
3.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]
