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CAS 1314217-69-0 AZD8529 mesylate molecular structure lightbox
CAS RN: 1314217-69-0

AZD8529 mesylate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250714 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1314217-69-0
  • Purity/Analytical Methods: >99.0%
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1314217-69-0 / methanesulfonic acid;7-methyl-5-[3-(piperazin-1-ylmethyl)-1,2,4-oxadiazol-5-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one

Standard CAS: 1314217-69-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1314217-69-0
Multi CAS
No
Molecular Formula
C25H28F3N5O6S
Molecular Weight
583.600000
Exact Mass
583.171239
SMILES
CC1=CC(=CC2=C1C(=O)N(C2)CC3=CC=C(C=C3)OC(F)(F)F)C4=NC(=NO4)CN5CCNCC5.CS(=O)(=O)O
InChI
InChI=1S/C24H24F3N5O3.CH4O3S/c1-15-10-17(22-29-20(30-35-22)14-31-8-6-28-7-9-31)11-18-13-32(23(33)21(15)18)12-16-2-4-19(5-3-16)34-24(25,26)27;1-5(2,3)4/h2-5,10-11,28H,6-9,12-14H2,1H3;1H3,(H,2,3,4)
InChIKey
HRHCPVNKPOTCGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
17
Fraction Csp3
0.4
Rotatable bonds
6
H-bond acceptors
9
H-bond donors
2
Molar refractivity
136.79
TPSA
138.1

LogP / Solubility

WLOGP
3.01
MLOGP
2.69
XLogP3
3.01
Consensus LogP
2.9
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.67
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-4.14

Drug-likeness / Medicinal Chemistry

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

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