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CAS 2332835-02-4 PSB-1901 molecular structure lightbox
CAS RN: 2332835-02-4

PSB-1901

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250413 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2332835-02-4
  • Purity/Analytical Methods: >99.0%
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2332835-02-4 / 8-[4-[4-(4-bromophenyl)piperazin-1-yl]sulfonylphenyl]-1-propyl-3,7-dihydropurine-2,6-dione

Standard CAS: 2332835-02-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2332835-02-4
Multi CAS
No
Molecular Formula
C24H25BrN6O4S
Molecular Weight
573.500000
Exact Mass
572.084140
SMILES
CCCN1C(=O)C2=C(NC1=O)N=C(N2)C3=CC=C(C=C3)S(=O)(=O)N4CCN(CC4)C5=CC=C(C=C5)Br
InChI
InChI=1S/C24H25BrN6O4S/c1-2-11-31-23(32)20-22(28-24(31)33)27-21(26-20)16-3-9-19(10-4-16)36(34,35)30-14-12-29(13-15-30)18-7-5-17(25)6-8-18/h3-10H,2,11-15H2,1H3,(H,26,27)(H,28,33)
InChIKey
UGKYSTLSSKLXJO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
21
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
141.82
TPSA
124.16

LogP / Solubility

WLOGP
2.76
MLOGP
2.48
XLogP3
3.4
Consensus LogP
2.88
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.4
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)
-4.26

Drug-likeness / Medicinal Chemistry

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

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