CAS RN: 1308285-21-3
WIN 55,212-2 MESYLATE
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- Product code: starshine_CAS1308285-21-3
- Purity/Analytical Methods: >99.0%
1308285-21-3 / 5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;methanesulfonic acid
Basic Information
CAS
1308285-21-3
Multi CAS
No
Molecular Formula
C23H34N6O7S2
Molecular Weight
570.700000
Exact Mass
570.193040
SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C.CS(=O)(=O)O
InChI
InChI=1S/C22H30N6O4S.CH4O3S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28;1-5(2,3)4/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29);1H3,(H,2,3,4)
InChIKey
WEWNUXJEVSROFW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
15
Fraction Csp3
0.52
Rotatable bonds
7
H-bond acceptors
10
H-bond donors
2
Molar refractivity
143.46
TPSA
167.79
LogP / Solubility
WLOGP
1.11
MLOGP
1.03
XLogP3
1.11
Consensus LogP
1.08
Log S (ESOL)
-3.91
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.13
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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