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CAS 2230821-27-7 Gefitinib-based PROTAC 3 molecular structure lightbox
CAS RN: 2230821-27-7

Gefitinib-based PROTAC 3

Product Availability

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6 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251027 100mg Out of stock Inquiry
Batchno.20260421 10mg In stock Shanghai Inquiry
Batchno.20250306 1mg In stock Shanghai Inquiry
Batchno.20250531 25mg In stock Shanghai Inquiry
Batchno.20250329 50mg In stock Shanghai Inquiry
Batchno.20251206 5mg In stock Shanghai Inquiry
  • Product code: SSC-108691
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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: 0.1g
  • 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 2230821-27-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥97% 0 Out of Stock Beijing Inquiry

2230821-27-7 / (2S,4R)-1-[(2S)-2-[3-[2-[5-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypentoxy]ethoxy]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Standard CAS: 2230821-27-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2230821-27-7
Multi CAS
No
Molecular Formula
C47H57ClFN7O8S
Molecular Weight
934.500000
Exact Mass
933.366189
SMILES
CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCOCCOCCCCCOC4=C(C=C5C(=C4)C(=NC=N5)NC6=CC(=C(C=C6)F)Cl)OC)O
InChI
InChI=1S/C47H57ClFN7O8S/c1-29-42(65-28-53-29)31-11-9-30(10-12-31)25-50-45(59)38-22-33(57)26-56(38)46(60)43(47(2,3)4)55-41(58)15-18-63-20-19-62-16-7-6-8-17-64-40-23-34-37(24-39(40)61-5)51-27-52-44(34)54-32-13-14-36(49)35(48)21-32/h9-14,21,23-24,27-28,33,38,43,57H,6-8,15-20,22,25-26H2,1-5H3,(H,50,59)(H,55,58)(H,51,52,54)/t33-,38+,43-/m1/s1
InChIKey
NICKHWYZMNLEPJ-TZSMONEZSA-N

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
27
Fraction Csp3
0.45
Rotatable bonds
22
H-bond acceptors
13
H-bond donors
4
Molar refractivity
248.03
TPSA
186.36

LogP / Solubility

WLOGP
7.39
MLOGP
6.59
XLogP3
6.9
Consensus LogP
6.96
Log S (ESOL)
-9.14
Class (ESOL)
Insoluble
Log S (Ali)
-12.56
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.51
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)
-3.18

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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