CAS RN: 879127-16-9
Aurora Kinase Inhibitor III
Product Availability
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8 package records7 with current stock3 grade groups
- Product code: starshine_CAS879127-16-9
- Purity/Analytical Methods: >99.0%
879127-16-9 / N-[3-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]cyclopropanecarboxamide
Basic Information
CAS
879127-16-9
Multi CAS
No
Molecular Formula
C21F3H18N5O
Molecular Weight
413.400000
Exact Mass
413.146345
InChI
InChI=1S/C21H18F3N5O/c22-21(23,24)14-3-1-4-15(11-14)26-18-9-10-25-20(29-18)28-17-6-2-5-16(12-17)27-19(30)13-7-8-13/h1-6,9-13H,7-8H2,(H,27,30)(H2,25,26,28,29)
InChIKey
RDTDWGQDFJPTPD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
107.84
TPSA
78.94
LogP / Solubility
WLOGP
5.33
MLOGP
4.72
XLogP3
4.5
Consensus LogP
4.85
Log S (ESOL)
-5.81
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.49
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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