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CAS 313526-24-8 Isoquinoline, 1,2-dihydro-1-(1H-indol-3-yl)-2-[(phenylmethyl)sulfonyl]- molecular structure lightbox
CAS RN: 313526-24-8

Isoquinoline, 1,2-dihydro-1-(1H-indol-3-yl)-2-[(phenylmethyl)sulfonyl]-

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6 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260531 10mg Out of stock Inquiry
Batchno.20250320 1mg Out of stock Inquiry
Batchno.20260107 25mg Out of stock Inquiry
Batchno.20260502 50mg Out of stock Inquiry
Batchno.20251114 5mg Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260513 5mg / 10mg / 50mg Confirm by inquiry Shanghai, Shandong, Hebei Inquiry
  • Product code: starshine_CAS313526-24-8
  • Purity/Analytical Methods: >99.0%
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313526-24-8 / 2-benzylsulfonyl-1-(1H-indol-3-yl)-1H-isoquinoline

Standard CAS: 313526-24-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
313526-24-8
Multi CAS
No
Molecular Formula
C24H20N2O2S
Molecular Weight
400.500000
Exact Mass
400.124549
InChI
InChI=1S/C24H20N2O2S/c27-29(28,17-18-8-2-1-3-9-18)26-15-14-19-10-4-5-11-20(19)24(26)22-16-25-23-13-7-6-12-21(22)23/h1-16,24-25H,17H2
InChIKey
YCOHEPDJLXZVBZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
21
Fraction Csp3
0.08
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
116.52
TPSA
53.17

LogP / Solubility

WLOGP
5.07
MLOGP
4.49
XLogP3
4.5
Consensus LogP
4.69
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.56

Drug-likeness / Medicinal Chemistry

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

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