CAS RN: 722543-31-9
AZD1152
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10 package records8 with current stock2 grade groups
- Product code: starshine_CAS722543-31-9
- Purity/Analytical Methods: >99.0%
722543-31-9 / 2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
Basic Information
CAS
722543-31-9
Multi CAS
Yes
Molecular Formula
C26FH31N7O6P
Molecular Weight
587.500000
Exact Mass
587.205747
InChI
InChI=1S/C26H31FN7O6P/c1-2-34(10-12-40-41(36,37)38)9-4-11-39-21-7-8-22-23(16-21)28-17-29-26(22)31-24-14-20(32-33-24)15-25(35)30-19-6-3-5-18(27)13-19/h3,5-8,13-14,16-17H,2,4,9-12,15H2,1H3,(H,30,35)(H2,36,37,38)(H2,28,29,31,32,33)
InChIKey
GBJVVSCPOBPEIT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
21
Fraction Csp3
0.31
Rotatable bonds
15
H-bond acceptors
9
H-bond donors
5
Molar refractivity
150.36
TPSA
174.82
LogP / Solubility
WLOGP
3.62
MLOGP
3.23
XLogP3
-0.4
Consensus LogP
2.15
Log S (ESOL)
-5.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.28
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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1H-Pyrazole-3-acetamide, 5-[[7-[3-[ethyl(2-hydroxyethyl)amino]propoxy]-4-quinazolinyl]amino]-N-(3-fluorophenyl)-
- CAS RN: 722544-51-6
- Product Code: starshine_CAS722544-51-6
- Purity/Analytical method: >99.0%
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