CAS RN: 1227948-02-8
BI 4464)
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7 package records5 with current stock3 grade groups
- Product code: starshine_CAS1227948-02-8
- Purity/Analytical Methods: >99.0%
1227948-02-8 / 3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
Basic Information
CAS
1227948-02-8
Multi CAS
No
Molecular Formula
C28H28F3N5O4
Molecular Weight
555.500000
Exact Mass
555.209339
SMILES
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC5=C4C(=O)CC5)C(F)(F)F)OC
InChI
InChI=1S/C28H28F3N5O4/c1-36-12-10-18(11-13-36)33-25(38)17-6-8-20(23(14-17)39-2)34-27-32-15-19(28(29,30)31)26(35-27)40-22-5-3-4-16-7-9-21(37)24(16)22/h3-6,8,14-15,18H,7,9-13H2,1-2H3,(H,33,38)(H,32,34,35)
InChIKey
QUSSZSMDFABHLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
140.46
TPSA
105.68
LogP / Solubility
WLOGP
4.99
MLOGP
4.44
XLogP3
4.4
Consensus LogP
4.61
Log S (ESOL)
-6.3
Class (ESOL)
Insoluble
Log S (Ali)
-7.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5
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