CAS RN: 1252637-35-6
Petesicatib
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.20250816 | 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1252637-35-6
- Purity/Analytical Methods: >99.0%
1252637-35-6 / (2S,4R)-N-(1-cyanocyclopropyl)-4-[4-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)phenyl]sulfonyl-1-[1-(trifluoromethyl)cyclopropanecarbonyl]pyrrolidine-2-carboxamide
Basic Information
CAS
1252637-35-6
Multi CAS
No
Molecular Formula
C25H23F6N5O4S
Molecular Weight
603.500000
Exact Mass
603.137494
SMILES
CN1C=C(C=N1)C2=CC(=C(C=C2)S(=O)(=O)[C@@H]3C[C@H](N(C3)C(=O)C4(CC4)C(F)(F)F)C(=O)NC5(CC5)C#N)C(F)(F)F
InChI
InChI=1S/C25H23F6N5O4S/c1-35-11-15(10-33-35)14-2-3-19(17(8-14)24(26,27)28)41(39,40)16-9-18(20(37)34-22(13-32)4-5-22)36(12-16)21(38)23(6-7-23)25(29,30)31/h2-3,8,10-11,16,18H,4-7,9,12H2,1H3,(H,34,37)/t16-,18+/m1/s1
InChIKey
KXAAIORSMACJSI-AEFFLSMTSA-N
Computed Properties
Structural Parameters
Heavy atom count
41
Aromatic heavy atom count
11
Fraction Csp3
0.52
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
1
Molar refractivity
128.18
TPSA
125.16
LogP / Solubility
WLOGP
3.36
MLOGP
3.01
XLogP3
2.6
Consensus LogP
2.99
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.1
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)
-4.01
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
Customers Also Viewed
-
-
4-(Benzyloxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylic acid
- CAS RN: 1252672-36-8
- Product Code: SSC-029990
-
methyl 4-aminobicyclo[2.2.1]heptane-1-carboxylate
- CAS RN: 1252672-38-0
- Product Code: SSC-029991
-
tert-butyl N-{4-hydroxybicyclo[2.2.2]octan-1-yl}carbamate
- CAS RN: 1252672-84-6
- Product Code: SSC-029993
-
Benzyl 4-cyanobicyclo[2.2.2]octan-1-ylcarbamate
- CAS RN: 1252672-88-0
- Product Code: SSC-029994
-
ITX-5061 HCl
- CAS RN: 1252679-52-9
- Product Code: starshine_CAS1252679-52-9
- Purity/Analytical method: >99.0%
![CAS 1252672-36-8 4-(Benzyloxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1252672-36-8.gif)
![CAS 1252672-38-0 methyl 4-aminobicyclo[2.2.1]heptane-1-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1252672-38-0.gif)
![CAS 1252672-84-6 tert-butyl N-{4-hydroxybicyclo[2.2.2]octan-1-yl}carbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1252672-84-6.gif)
![CAS 1252672-88-0 Benzyl 4-cyanobicyclo[2.2.2]octan-1-ylcarbamate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1252672-88-0.gif)
