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CAS 1206123-37-6 Etrasimod molecular structure lightbox
CAS RN: 1206123-37-6

Etrasimod

Product Availability

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8 package records8 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251021 1mg / 5mg / 25mg Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250428 100mg In stock Inquiry
Batchno.20250630 10mg In stock Inquiry
Batchno.20250708 1g In stock Inquiry
Batchno.20250621 250mg In stock Inquiry
Batchno.20250608 25mg In stock Inquiry
Batchno.20250107 50mg In stock Inquiry
Batchno.20260121 5mg In stock Inquiry
  • Product code: SSC-021625
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1206123-37-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1206123-37-6 / 2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid

CHEMBL3358912 | 2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid | Etrasimod Impurity 1

Standard CAS: 1206123-37-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1206123-37-6
Multi CAS
Yes
Molecular Formula
C26H26F3NO3
Molecular Weight
457.500000
Exact Mass
457.186478
SMILES
C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CC[C@@H]5CC(=O)O)C(F)(F)F
InChI
InChI=1S/C26H26F3NO3/c27-26(28,29)22-11-15(5-8-19(22)16-3-1-2-4-16)14-33-18-7-10-23-21(13-18)20-9-6-17(12-24(31)32)25(20)30-23/h5,7-8,10-11,13,16-17,30H,1-4,6,9,12,14H2,(H,31,32)/t17-/m1/s1
InChIKey
MVGWUTBTXDYMND-QGZVFWFLSA-N
Synonyms
CHEMBL3358912 2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic Acid Etrasimod Impurity 1 Etrasimod Impurity 49 SCHEMBL1918719

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
15
Fraction Csp3
0.42
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
2
Molar refractivity
118.6
TPSA
62.32

LogP / Solubility

WLOGP
6.93
MLOGP
6.13
XLogP3
6.4
Consensus LogP
6.49
Log S (ESOL)
-6.98
Class (ESOL)
Insoluble
Log S (Ali)
-8.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.1
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.59

Drug-likeness / Medicinal Chemistry

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

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