Standard InChI: InChI=1S/C28H36N6O5/c1-31-11-5-6-22(31)29-27-30-25-23(32(27)16-19-12-20(37-2)24(39-4)21(13-19)38-3)26(35)34(15-18-9-10-18)28(36)33(25)14-17-7-8-17/h12-13,17-18H,5-11,14-16H2,1-4H3/b29-22-
Standard InChI Key: SYJITPNVVAEGJT-IADYIPOJSA-N
Associated Targets(Human)
Phosphodiesterase 1C 228 Activities
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Phosphodiesterase 4 3344 Activities
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Phosphodiesterase 5A 5113 Activities
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Associated Targets(non-human)
Phosphodiesterase 1B 35 Activities
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Phosphodiesterase 2A 77 Activities
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Phosphodiesterase 4 578 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: 536.63
Molecular Weight (Monoisotopic): 536.2747
AlogP: 3.01
#Rotatable Bonds: 10
Polar Surface Area: 105.11
Molecular Species: NEUTRAL
HBA: 10
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 11
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 2
CX Acidic pKa:
CX Basic pKa: 5.54
CX LogP: 2.83
CX LogD: 2.83
Aromatic Rings: 3
Heavy Atoms: 39
QED Weighted: 0.39
Np Likeness Score: -0.69
References
1.Buckle DR, Arch JR, Connolly BJ, Fenwick AE, Foster KA, Murray KJ, Readshaw SA, Smallridge M, Smith DG.. (1994) Inhibition of cyclic nucleotide phosphodiesterase by derivatives of 1,3-bis(cyclopropylmethyl)xanthine., 37 (4):[PMID:8120866][10.1021/jm00030a007]
