![CAS 195981-08-9 (R)-1-((1H-IMidazol-4-yl)Methyl)-3-benzyl-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/195981-08-9.gif)
CAS RN: 195981-08-9
(R)-1-((1H-IMidazol-4-yl)Methyl)-3-benzyl-4-(thiophen-2-ylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[e][1,4]diazepine-7-carbonitrile hydrochloride
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.20260617 | 25mg | Out of stock | Inquiry |
- Product code: starshine_CAS195981-08-9
- Purity/Analytical Methods: >99.0%
195981-08-9 / (3R)-3-benzyl-1-(1H-imidazol-5-ylmethyl)-4-thiophen-2-ylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile;hydrochloride
Basic Information
CAS
195981-08-9
Multi CAS
No
Molecular Formula
C25H24ClN5O2S2
Molecular Weight
526.100000
Exact Mass
525.105995
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.Cl
InChI
InChI=1S/C25H23N5O2S2.ClH/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);1H/t23-;/m1./s1
InChIKey
LBPFLNDUCNNGPS-GNAFDRTKSA-N
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
22
Fraction Csp3
0.2
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
139.02
TPSA
93.09
LogP / Solubility
WLOGP
4.59
MLOGP
4.08
XLogP3
4.59
Consensus LogP
4.42
Log S (ESOL)
-6.06
Class (ESOL)
Insoluble
Log S (Ali)
-7.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
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)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4
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