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CAS 728865-23-4 CHIR-090 molecular structure lightbox
CAS RN: 728865-23-4

CHIR-090

  • Product code: SSC-182366
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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: ≥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 728865-23-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

728865-23-4 / N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]benzamide

Standard CAS: 728865-23-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
728865-23-4
Multi CAS
Yes
Molecular Formula
C24H27N3O5
Molecular Weight
437.500000
Exact Mass
437.195071
InChI
InChI=1S/C24H27N3O5/c1-17(28)22(24(30)26-31)25-23(29)21-10-8-19(9-11-21)3-2-18-4-6-20(7-5-18)16-27-12-14-32-15-13-27/h4-11,17,22,28,31H,12-16H2,1H3,(H,25,29)(H,26,30)/t17-,22+/m1/s1
InChIKey
FQYBTYFKOHPWQT-VGSWGCGISA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
12
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
117.82
TPSA
111.13

LogP / Solubility

WLOGP
0.9
MLOGP
0.82
XLogP3
1.3
Consensus LogP
1.01
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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