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CAS 211364-06-6 “AT-130(AT130)” molecular structure lightbox
CAS RN: 211364-06-6

“AT-130(AT130)”

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260225 5mg / 25mg / 100mg / 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS211364-06-6
  • Purity/Analytical Methods: >99.0%
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211364-06-6 / N-[(E)-1-bromo-1-(2-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide

Standard CAS: 211364-06-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
211364-06-6
Multi CAS
No
Molecular Formula
C22H22BrN3O5
Molecular Weight
488.300000
Exact Mass
487.074280
SMILES
COC1=CC=CC=C1/C(=C(/C(=O)N2CCCCC2)\NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])/Br
InChI
InChI=1S/C22H22BrN3O5/c1-31-18-8-4-3-7-17(18)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)15-9-11-16(12-10-15)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)/b20-19+
InChIKey
OQIUTYABZMBBME-FMQUCBEESA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.27
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
119.83
TPSA
101.78

LogP / Solubility

WLOGP
4.11
MLOGP
3.65
XLogP3
4
Consensus LogP
3.92
Log S (ESOL)
-5.35
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.96
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.78

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
2.5

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