CAS RN: 937265-83-3
ARRY-380
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8 package records7 with current stock3 grade groups
- Product code: starshine_CAS937265-83-3
- Purity/Analytical Methods: >99.0%
937265-83-3 / 6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]-N-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]quinazolin-4-amine
Basic Information
CAS
937265-83-3
Multi CAS
Yes
Molecular Formula
C29H27N7O4S
Molecular Weight
569.600000
Exact Mass
569.184524
InChI
InChI=1S/C29H27N7O4S/c1-19-13-21(4-7-26(19)39-22-9-11-36-28(15-22)32-18-34-36)35-29-24-14-20(3-6-25(24)31-17-33-29)27-8-5-23(40-27)16-30-10-12-41(2,37)38/h3-9,11,13-15,17-18,30H,10,12,16H2,1-2H3,(H,31,33,35)
InChIKey
QVMNYGOVNWWFKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
30
Fraction Csp3
0.17
Rotatable bonds
10
H-bond acceptors
11
H-bond donors
2
Molar refractivity
156.18
TPSA
136.54
LogP / Solubility
WLOGP
4.91
MLOGP
4.37
XLogP3
3.6
Consensus LogP
4.29
Log S (ESOL)
-6.35
Class (ESOL)
Insoluble
Log S (Ali)
-7.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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