CAS RN: 736048-65-0
PKC-theta inhibitor
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250418 | 5mg / 10mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS736048-65-0
- Purity/Analytical Methods: >99.0%
736048-65-0 / 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
Basic Information
CAS
736048-65-0
Multi CAS
No
Molecular Formula
C20F3H25N6O3
Molecular Weight
454.400000
Exact Mass
454.194023
InChI
InChI=1S/C20H25F3N6O3/c21-20(22,23)32-17-4-2-1-3-15(17)11-26-19-27-12-16(29(30)31)18(28-19)25-10-14-7-5-13(9-24)6-8-14/h1-4,12-14H,5-11,24H2,(H2,25,26,27,28)
InChIKey
HKOWATVSFKRXRW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
8
H-bond donors
3
Molar refractivity
112.13
TPSA
128.23
LogP / Solubility
WLOGP
4.07
MLOGP
3.61
XLogP3
4.7
Consensus LogP
4.13
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.07
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Customers Also Viewed
-
METHYL 2-(2-CHLOROPHENYL)-2-METHYLPROPANOATE
- CAS RN: 736055-19-9
- Product Code: SSC-183025
-
(4-(aminomethyl)-3-methylphenyl)(2,3,4,5-tetrahydrobenzo[b]azepin-1-yl)methanone
- CAS RN: 736127-06-3
- Product Code: SSC-183032
-
(S)-2,2-Dimethyl-1-trifluoromethyl-propylamine
- CAS RN: 736127-08-5
- Product Code: SSC-183033
-
(R)-4-(INDOL-3-YL)-BETA-HOMOALANINE
- CAS RN: 736131-01-4
- Product Code: starshine_CAS736131-01-4
- Purity/Analytical method: >99.0%
-
(S)-3-AMINO-3-(2-METHYL-PHENYL)-PROPIONIC ACID
- CAS RN: 736131-48-9
- Product Code: SSC-183034
-
1-(4-MethoxycinnaMoyl)pyrrole
- CAS RN: 736140-70-8
- Product Code: starshine_CAS736140-70-8
- Purity/Analytical method: >99.0%
![CAS 736127-06-3 (4-(aminomethyl)-3-methylphenyl)(2,3,4,5-tetrahydrobenzo[b]azepin-1-yl)methanone molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/736127-06-3.gif)
