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CAS 222035-13-4 CDK2 INHIBITOR II molecular structure lightbox
CAS RN: 222035-13-4

CDK2 INHIBITOR II

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260408 5mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS222035-13-4
  • Purity/Analytical Methods: >99.0%
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222035-13-4 / 4-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzenesulfonamide

Standard CAS: 222035-13-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
222035-13-4
Multi CAS
No
Molecular Formula
C14H11BrN4O3S
Molecular Weight
395.230000
Exact Mass
393.973520
SMILES
C1=CC(=CC=C1N=NC2=C(NC3=C2C=C(C=C3)Br)O)S(=O)(=O)N
InChI
InChI=1S/C14H11BrN4O3S/c15-8-1-6-12-11(7-8)13(14(20)17-12)19-18-9-2-4-10(5-3-9)23(16,21)22/h1-7,17,20H,(H2,16,21,22)
InChIKey
IWDDMLCHUYBHHD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
15
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
89.65
TPSA
120.9

LogP / Solubility

WLOGP
3.7
MLOGP
3.28
XLogP3
3.1
Consensus LogP
3.36
Log S (ESOL)
-4.91
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.66
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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