CAS RN: 2095244-54-3
SNIPER(BRD)-1
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock1 grade group
- Product code: starshine_CAS2095244-54-3
- Purity/Analytical Methods: >99.0%
2095244-54-3 / (2S)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-(methylamino)propanamide
Basic Information
CAS
2095244-54-3
Multi CAS
No
Molecular Formula
C53H66ClN9O8S2
Molecular Weight
1056.700000
Exact Mass
1055.416430
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCOCCOC4=CC=CC(=C4)C(=O)C5=CSC(=N5)[C@@H]6CCCN6C(=O)[C@H](C7CCCCC7)NC(=O)[C@H](C)NC)C8=CC=C(C=C8)Cl)C
InChI
InChI=1S/C53H66ClN9O8S2/c1-32-34(3)73-53-45(32)46(37-16-18-39(54)19-17-37)57-41(49-61-60-35(4)63(49)53)30-44(64)56-20-22-68-23-24-69-25-26-70-27-28-71-40-14-9-13-38(29-40)48(65)42-31-72-51(58-42)43-15-10-21-62(43)52(67)47(36-11-7-6-8-12-36)59-50(66)33(2)55-5/h9,13-14,16-19,29,31,33,36,41,43,47,55H,6-8,10-12,15,20-28,30H2,1-5H3,(H,56,64)(H,59,66)/t33-,41-,43-,47-/m0/s1
InChIKey
FVDSZRCRCFMYQV-CDYWKMCDSA-N
Computed Properties
Structural Parameters
Heavy atom count
73
Aromatic heavy atom count
27
Fraction Csp3
0.51
Rotatable bonds
24
H-bond acceptors
16
H-bond donors
3
Molar refractivity
281.56
TPSA
200.49
LogP / Solubility
WLOGP
7.46
MLOGP
6.67
XLogP3
6.8
Consensus LogP
6.98
Log S (ESOL)
-9.78
Class (ESOL)
Insoluble
Log S (Ali)
-13.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.6
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
-3.87
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
Customers Also Viewed
-
tert-butyl trans-3-hydroxy-2-methylazetidine-1-carboxylate
- CAS RN: 2095250-24-9
- Product Code: SSC-099284
-
(S)-2-([2,2′-bipyridin]-6-yl)-4-(tert-butyl)-4,5-dihydrooxazole
- CAS RN: 2095304-34-8
- Product Code: SSC-099294
-
methyl 3-methyl-1,2,4-oxadiazole-5-carboxylate(WXC08911)
- CAS RN: 2095343-59-0
- Product Code: SSC-099298
-
ARQ-531
- CAS RN: 2095393-15-8
- Product Code: starshine_CAS2095393-15-8
- Purity/Analytical method: >99.0%
-
-
trans-4-Ethynylcyclohexanamine hydrochloride
- CAS RN: 2095396-33-9
- Product Code: starshine_CAS2095396-33-9
- Purity/Analytical method: >99.0%
![CAS 2095304-34-8 (S)-2-([2,2′-bipyridin]-6-yl)-4-(tert-butyl)-4,5-dihydrooxazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2095304-34-8.png)
