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CAS 1073154-85-4 Defactinib molecular structure lightbox
CAS RN: 1073154-85-4

Defactinib

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15 package records15 with current stock3 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250415 100mg In stock Shanghai, Shenzhen Inquiry
Batchno.20250919 10mg In stock Shanghai Inquiry
Batchno.20250316 1g In stock Shanghai Inquiry
Batchno.20260108 1mg In stock Shanghai Inquiry
Batchno.20251231 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20250903 25mg In stock Shanghai Inquiry
Batchno.20260607 50mg In stock Shanghai Inquiry
Batchno.20260226 5mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250703 100mg In stock Inquiry
Batchno.20250303 10mg In stock Inquiry
Batchno.20251015 250mg In stock Inquiry
Batchno.20250407 25mg In stock Inquiry
Batchno.20251116 50mg In stock Inquiry
Batchno.20251015 5mg In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250106 1ml In stock Inquiry
  • Product code: SSC-008857
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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: ≥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 1073154-85-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1073154-85-4 / N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

Defactinib | VS-6063 | N-methyl-4-((4-(((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide

Standard CAS: 1073154-85-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1073154-85-4
Multi CAS
Yes
Molecular Formula
C20H21F3N8O3S
Molecular Weight
510.500000
Exact Mass
510.140942
SMILES
CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F
InChI
InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)
InChIKey
FWLMVFUGMHIOAA-UHFFFAOYSA-N
Synonyms
Defactinib VS-6063 N-methyl-4-((4-(((3-(N-methylmethylsulfonamido)pyrazin-2-yl)methyl)amino)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide 53O87HA2QU Benzamide, N-methyl-4-((4-(((3-(methyl(methylsulfonyl)amino)-2-pyrazinyl)methyl)amino)-5-(trifluoromethyl)-2-pyrimidinyl)amino)-

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.25
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
3
Molar refractivity
122.75
TPSA
142.1

LogP / Solubility

WLOGP
2.4
MLOGP
2.15
XLogP3
1.4
Consensus LogP
1.98
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.93
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-4.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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