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CAS 1621681-63-7 Cabozantinib impurity 1DYH molecular structure lightbox
CAS RN: 1621681-63-7

Cabozantinib impurity 1DYH

  • Product code: SSC-069722
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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 1621681-63-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1621681-63-7 / 1-N-[4-(6,7-dimethoxy-1-oxidoquinolin-1-ium-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

Standard CAS: 1621681-63-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1621681-63-7
Multi CAS
No
Molecular Formula
C28H24FN3O6
Molecular Weight
517.500000
Exact Mass
517.164914
SMILES
COC1=CC2=C(C=C[N+](=C2C=C1OC)[O-])OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F
InChI
InChI=1S/C28H24FN3O6/c1-36-24-15-21-22(16-25(24)37-2)32(35)14-11-23(21)38-20-9-7-19(8-10-20)31-27(34)28(12-13-28)26(33)30-18-5-3-17(29)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,30,33)(H,31,34)
InChIKey
FKJJTKYQXXLFPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
22
Fraction Csp3
0.18
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
2
Molar refractivity
137.85
TPSA
112.83

LogP / Solubility

WLOGP
4.78
MLOGP
4.24
XLogP3
4.4
Consensus LogP
4.47
Log S (ESOL)
-5.96
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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