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CAS 1983196-25-3 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6R)- molecular structure lightbox
CAS RN: 1983196-25-3

6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide, 4-(4-chlorophenyl)-N-(4-hydroxyphenyl)-2,3,9-trimethyl-, (6R)-

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251130 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1983196-25-3
  • Purity/Analytical Methods: >99.0%
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1983196-25-3 / 2-[(9R)-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]-N-(4-hydroxyphenyl)acetamide

Standard CAS: 1983196-25-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1983196-25-3
Multi CAS
No
Molecular Formula
C25H22ClN5O2S
Molecular Weight
492.000000
Exact Mass
491.118274
SMILES
CC1=C(SC2=C1C(=N[C@@H](C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)C
InChI
InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m1/s1
InChIKey
GNMUEVRJHCWKTO-HXUWFJFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
22
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
134.63
TPSA
92.4

LogP / Solubility

WLOGP
5.53
MLOGP
4.9
XLogP3
4.5
Consensus LogP
4.98
Log S (ESOL)
-6.59
Class (ESOL)
Insoluble
Log S (Ali)
-7.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.93
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)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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