![CAS 195987-41-8 (4R)-4-benzyl-2-(3H-imidazol-4-ylmethyl)-5-thiophen-2-ylsulfonyl-2,5-diazabicyclo[5.4.0]undeca-8,10,12-triene-9-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/195987-41-8.gif)
CAS RN: 195987-41-8
(4R)-4-benzyl-2-(3H-imidazol-4-ylmethyl)-5-thiophen-2-ylsulfonyl-2,5-diazabicyclo[5.4.0]undeca-8,10,12-triene-9-carbonitrile
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250225 | 2mg | Out of stock | Inquiry |
- Product code: starshine_CAS195987-41-8
- Purity/Analytical Methods: >99.0%
195987-41-8 / (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
Basic Information
CAS
195987-41-8
Multi CAS
No
Molecular Formula
C25H23N5O2S2
Molecular Weight
489.600000
Exact Mass
489.129317
SMILES
C1[C@H](N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5
InChI
InChI=1S/C25H23N5O2S2/c26-13-20-8-9-24-21(11-20)15-30(34(31,32)25-7-4-10-33-25)23(12-19-5-2-1-3-6-19)17-29(24)16-22-14-27-18-28-22/h1-11,14,18,23H,12,15-17H2,(H,27,28)/t23-/m1/s1
InChIKey
OLCWFLWEHWLBTO-HSZRJFAPSA-N
Computed Properties
Structural Parameters
Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
131.78
TPSA
93.09
LogP / Solubility
WLOGP
4.17
MLOGP
3.7
XLogP3
3.9
Consensus LogP
3.92
Log S (ESOL)
-5.58
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.75
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
Customers Also Viewed
-
Pramlintide acetate
- CAS RN: 196078-30-5
- Product Code: starshine_CAS196078-30-5
- Purity/Analytical method: >99.0%
-
-
5-BROMOINDOLE-3-ACETAMIDE
- CAS RN: 196081-79-5
- Product Code: starshine_CAS196081-79-5
- Purity/Analytical method: >99.0%
-
-
[6-(2,2,2-TRIFLUOROETHOXY)PYRIDIN-3-YL]BORONIC ACID
- CAS RN: 196083-20-2
- Product Code: SSC-092657
-
(4S-cis)-6-(Cyanomethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester
- CAS RN: 196085-85-5
- Product Code: SSC-092658
![CAS 196083-20-2 [6-(2,2,2-TRIFLUOROETHOXY)PYRIDIN-3-YL]BORONIC ACID molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/196083-20-2.gif)
