CAS RN: 445479-97-0
BMS CCR22 22
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5 package records4 with current stock1 grade group
- Product code: starshine_CAS445479-97-0
- Purity/Analytical Methods: >99.0%
445479-97-0 / N-[2-[[2-[(4-methylsulfanylbenzoyl)amino]cyclohexyl]amino]-2-oxoethyl]-2-(propan-2-ylcarbamoylamino)-5-(trifluoromethyl)benzamide
Basic Information
CAS
445479-97-0
Multi CAS
Yes
Molecular Formula
C28F3H34N5O4S
Molecular Weight
593.700000
Exact Mass
593.228360
InChI
InChI=1S/C28H34F3N5O4S/c1-16(2)33-27(40)36-21-13-10-18(28(29,30)31)14-20(21)26(39)32-15-24(37)34-22-6-4-5-7-23(22)35-25(38)17-8-11-19(41-3)12-9-17/h8-14,16,22-23H,4-7,15H2,1-3H3,(H,32,39)(H,34,37)(H,35,38)(H2,33,36,40)
InChIKey
IBPXYDUJQWENPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
5
Molar refractivity
150.94
TPSA
128.43
LogP / Solubility
WLOGP
4.54
MLOGP
4.05
XLogP3
4.6
Consensus LogP
4.4
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-7.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.37
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.11
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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![CAS 446022-33-9 N-((5-(2-((6S)-2-Amino-1,4,5,6,7,8-hexahydro-4-oxopyrido[2,3-d]pyrimidin-6-yl)ethyl)-4-methyl-2-thienyl)carbonyl)-L-glutamic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/446022-33-9.gif)