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CAS 1025967-78-5 Lifitegrast molecular structure lightbox
CAS RN: 1025967-78-5

Lifitegrast

  • Product code: SSC-003867
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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: 1g
  • Available purity: ≥97%
  • 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 1025967-78-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shanghai Inquiry

1025967-78-5 / (2S)-2-[[2-(1-benzofuran-6-carbonyl)-5,7-dichloro-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

Lifitegrast | Xiidra | SAR-1118

Standard CAS: 1025967-78-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1025967-78-5
Multi CAS
Yes
Molecular Formula
C29H24Cl2N2O7S
Molecular Weight
615.500000
Exact Mass
614.068128
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl
InChI
InChI=1S/C29H24Cl2N2O7S/c1-41(38,39)20-4-2-3-16(11-20)12-23(29(36)37)32-27(34)25-22(30)13-19-15-33(9-7-21(19)26(25)31)28(35)18-6-5-17-8-10-40-24(17)14-18/h2-6,8,10-11,13-14,23H,7,9,12,15H2,1H3,(H,32,34)(H,36,37)/t23-/m0/s1
InChIKey
JFOZKMSJYSPYLN-QHCPKHFHSA-N
Synonyms
Lifitegrast Xiidra SAR-1118 SAR 1118 SHP606

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
21
Fraction Csp3
0.21
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
2
Molar refractivity
153.27
TPSA
133.99

LogP / Solubility

WLOGP
4.77
MLOGP
4.25
XLogP3
4.7
Consensus LogP
4.57
Log S (ESOL)
-6.58
Class (ESOL)
Insoluble
Log S (Ali)
-8.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-3.09

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Warning
GHS Hazard Statements
H361 (100%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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