CAS RN: 942947-93-5
CCT129202
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- Product code: starshine_CAS942947-93-5
- Purity/Analytical Methods: >99.0%
942947-93-5 / 2-[4-[6-chloro-2-[4-(dimethylamino)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
Basic Information
CAS
942947-93-5
Multi CAS
No
Molecular Formula
C23H25CLN8OS
Molecular Weight
497.000000
Exact Mass
496.156056
InChI
InChI=1S/C23H25ClN8OS/c1-30(2)16-5-3-15(4-6-16)21-28-19-20(17(24)13-26-22(19)29-21)32-10-8-31(9-11-32)14-18(33)27-23-25-7-12-34-23/h3-7,12-13H,8-11,14H2,1-2H3,(H,25,27,33)(H,26,28,29)
InChIKey
QYKHWEFPFAGNEV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
20
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
2
Molar refractivity
138.06
TPSA
93.28
LogP / Solubility
WLOGP
3.56
MLOGP
3.17
XLogP3
3.4
Consensus LogP
3.38
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
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)
-3.22
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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BICYCLO[2.2.2]OCTANE-1-ACETIC ACID, 4-[4-(4-AMINO-7,7-DIMETHYL-7H-PYRIMIDO[4,5-B][1,4]OXAZIN-6-YL)PHENYL]-
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![CAS 942999-61-3 BICYCLO[2.2.2]OCTANE-1-ACETIC ACID, 4-[4-(4-AMINO-7,7-DIMETHYL-7H-PYRIMIDO[4,5-B][1,4]OXAZIN-6-YL)PHENYL]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/942999-61-3.gif)
