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CAS 1354825-58-3 WEHI-345 molecular structure lightbox
CAS RN: 1354825-58-3

WEHI-345

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260225 2mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1354825-58-3
  • Purity/Analytical Methods: >99.0%
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1354825-58-3 / N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]pyridine-4-carboxamide

Standard CAS: 1354825-58-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1354825-58-3
Multi CAS
No
Molecular Formula
C22H23N7O
Molecular Weight
401.500000
Exact Mass
401.196408
SMILES
CC1=CC=C(C=C1)C2=NN(C3=NC=NC(=C23)N)C(C)(C)CNC(=O)C4=CC=NC=C4
InChI
InChI=1S/C22H23N7O/c1-14-4-6-15(7-5-14)18-17-19(23)26-13-27-20(17)29(28-18)22(2,3)12-25-21(30)16-8-10-24-11-9-16/h4-11,13H,12H2,1-3H3,(H,25,30)(H2,23,26,27)
InChIKey
LEBSTCDZKUSVOY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
21
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
2
Molar refractivity
115.8
TPSA
111.61

LogP / Solubility

WLOGP
2.94
MLOGP
2.61
XLogP3
2.3
Consensus LogP
2.62
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.31
Class (SILICOS-IT)
Slightly soluble

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)
-3.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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