CAS RN: 1134613-19-6
CW 008
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5 package records4 with current stock2 grade groups
- Product code: starshine_CAS1134613-19-6
- Purity/Analytical Methods: >99.0%
1134613-19-6 / 4-fluoro-N-[5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
CW 008 | CW008 | 4-fluoro-N-[5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
Basic Information
CAS
1134613-19-6
Multi CAS
No
Molecular Formula
C21H14F2N6O2
Molecular Weight
420.400000
Exact Mass
420.114630
SMILES
COC1=CC2=C(C=NN2C=C1)C3=C(C=C4C(=N3)NN=C4NC(=O)C5=CC=C(C=C5)F)F
InChI
InChI=1S/C21H14F2N6O2/c1-31-13-6-7-29-17(8-13)15(10-24-29)18-16(23)9-14-19(25-18)27-28-20(14)26-21(30)11-2-4-12(22)5-3-11/h2-10H,1H3,(H2,25,26,27,28,30)
InChIKey
KCIMKTNQCUDTFI-UHFFFAOYSA-N
Synonyms
CW 008
CW008
4-fluoro-N-[5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridin-3-yl]benzamide
CW-008
orb1697637
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
24
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
108.94
TPSA
97.2
LogP / Solubility
WLOGP
3.81
MLOGP
3.38
XLogP3
3
Consensus LogP
3.4
Log S (ESOL)
-5.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.04
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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