[email protected]
CAS 264622-53-9 MRS 1706 molecular structure lightbox
CAS RN: 264622-53-9

MRS 1706

Product Availability

Choose a grade to view its available package options.

5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260102 100mg In stock Shanghai Inquiry
Batchno.20250418 10mg In stock Shanghai Inquiry
Batchno.20250209 1mg In stock Shanghai, Wuhan Inquiry
Batchno.20250213 50mg In stock Shanghai Inquiry
Batchno.20250429 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS264622-53-9
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

264622-53-9 / N-(4-acetylphenyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]acetamide

Standard CAS: 264622-53-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
264622-53-9
Multi CAS
No
Molecular Formula
C27H29N5O5
Molecular Weight
503.500000
Exact Mass
503.216869
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)C(=O)C
InChI
InChI=1S/C27H29N5O5/c1-4-14-31-25-23(26(35)32(15-5-2)27(31)36)29-24(30-25)19-8-12-21(13-9-19)37-16-22(34)28-20-10-6-18(7-11-20)17(3)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)
InChIKey
ZKUCFFYOQOJLGT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
37
Aromatic heavy atom count
21
Fraction Csp3
0.3
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
2
Molar refractivity
141.2
TPSA
128.08

LogP / Solubility

WLOGP
3.59
MLOGP
3.2
XLogP3
4.9
Consensus LogP
3.9
Log S (ESOL)
-4.99
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.12
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)
-3.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4.5

Customers Also Viewed

Get In Touch

Contact Us