CAS RN: 2099128-41-1
CDK4/6/1 Inhibitor
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2099128-41-1
- Purity/Analytical Methods: >99.0%
2099128-41-1 / 5-fluoro-4-(7'-fluoro-2'-methylspiro[cyclopentane-1,3'-indole]-5'-yl)-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
Basic Information
CAS
2099128-41-1
Multi CAS
No
Molecular Formula
C28H30F2N6
Molecular Weight
488.600000
Exact Mass
488.250001
SMILES
CC1=NC2=C(C13CCCC3)C=C(C=C2F)C4=NC(=NC=C4F)NC5=NC=C(C=C5)C6CCN(CC6)C
InChI
InChI=1S/C28H30F2N6/c1-17-28(9-3-4-10-28)21-13-20(14-22(29)26(21)33-17)25-23(30)16-32-27(35-25)34-24-6-5-19(15-31-24)18-7-11-36(2)12-8-18/h5-6,13-16,18H,3-4,7-12H2,1-2H3,(H,31,32,34,35)
InChIKey
AEFFENQISAXIKE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.43
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
137.29
TPSA
66.3
LogP / Solubility
WLOGP
6.29
MLOGP
5.57
XLogP3
4.6
Consensus LogP
5.49
Log S (ESOL)
-6.94
Class (ESOL)
Insoluble
Log S (Ali)
-8.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.53
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-1.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5
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