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CAS 1071517-39-9 N-[3-[(4aR,5S,8R,8aS)-1-[(4-Fluorophenyl)methyl]-1,2,4a,5,6,7,8,8a-octahydro-4-hydroxy-2-oxo-5,8-methanoquinolin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl]methanesulfonamide molecular structure lightbox
CAS RN: 1071517-39-9

N-[3-[(4aR,5S,8R,8aS)-1-[(4-Fluorophenyl)methyl]-1,2,4a,5,6,7,8,8a-octahydro-4-hydroxy-2-oxo-5,8-methanoquinolin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl]methanesulfonamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250307 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1071517-39-9
  • Purity/Analytical Methods: >99.0%
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1071517-39-9 / N-[3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.02,7]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

SETROBUVIR | ANA-598 | T5B2GI8F84

Standard CAS: 1071517-39-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1071517-39-9
Multi CAS
Yes
Molecular Formula
C25H25FN4O6S2
Molecular Weight
560.600000
Exact Mass
560.119955
SMILES
CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C([C@@H]4[C@H]5CC[C@H](C5)[C@@H]4N(C3=O)CC6=CC=C(C=C6)F)O
InChI
InChI=1S/C25H25FN4O6S2/c1-37(33,34)28-17-8-9-18-19(11-17)38(35,36)29-24(27-18)21-23(31)20-14-4-5-15(10-14)22(20)30(25(21)32)12-13-2-6-16(26)7-3-13/h2-3,6-9,11,14-15,20,22,28,31H,4-5,10,12H2,1H3,(H,27,29)/t14-,15+,20+,22-/m0/s1
InChIKey
DEKOYVOWOVJMPM-RLHIPHHXSA-N
Synonyms
SETROBUVIR ANA-598 T5B2GI8F84 RO-5466731 RO5466731

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
137.87
TPSA
145.24

LogP / Solubility

WLOGP
2.98
MLOGP
2.66
XLogP3
1.7
Consensus LogP
2.45
Log S (ESOL)
-5.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.38
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)
-4.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
9.5

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