![CAS 1010073-75-2 Ethanone, 1-[4-(4-chloro-3-methoxyphenyl)-1-piperazinyl]-2-[3-(1H-imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1010073-75-2.gif)
CAS RN: 1010073-75-2
Ethanone, 1-[4-(4-chloro-3-methoxyphenyl)-1-piperazinyl]-2-[3-(1H-imidazol-2-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1010073-75-2
- Purity/Analytical Methods: >99.0%
1010073-75-2 / 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-(1H-imidazol-2-yl)pyrazolo[5,4-b]pyridin-1-yl]ethanone
CCX354 | CCX-354 | 22PQS5K5TY
Basic Information
CAS
1010073-75-2
Multi CAS
No
Molecular Formula
C22H22ClN7O2
Molecular Weight
451.900000
Exact Mass
451.152351
SMILES
COC1=C(C=CC(=C1)N2CCN(CC2)C(=O)CN3C4=C(C=CC=N4)C(=N3)C5=NC=CN5)Cl
InChI
InChI=1S/C22H22ClN7O2/c1-32-18-13-15(4-5-17(18)23)28-9-11-29(12-10-28)19(31)14-30-22-16(3-2-6-26-22)20(27-30)21-24-7-8-25-21/h2-8,13H,9-12,14H2,1H3,(H,24,25)
InChIKey
ZIMLRKWQDLVPEK-UHFFFAOYSA-N
Synonyms
CCX354
CCX-354
22PQS5K5TY
Ethanone, 1-(4-(4-chloro-3-methoxyphenyl)-1-piperazinyl)-2-(3-(1H-imidazol-2-yl)-1H-pyrazolo(3,4-b)pyridin-1-yl)-
CCX-354-C
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
20
Fraction Csp3
0.27
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
121.91
TPSA
92.17
LogP / Solubility
WLOGP
2.83
MLOGP
2.52
XLogP3
2.5
Consensus LogP
2.62
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.31
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.55
Class (SILICOS-IT)
Slightly soluble
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)
-3.47
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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