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CAS 1415559-43-1 CDK9 inhibitor molecular structure lightbox
CAS RN: 1415559-43-1

CDK9 inhibitor

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250703 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1415559-43-1
  • Purity/Analytical Methods: >99.0%
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1415559-43-1 / N-[5-[[6-[3-(1,3-dioxoisoindol-2-yl)phenyl]pyrimidin-4-yl]amino]-2-methylphenyl]methanesulfonamide

Standard CAS: 1415559-43-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415559-43-1
Multi CAS
No
Molecular Formula
C26H21N5O4S
Molecular Weight
499.500000
Exact Mass
499.131425
SMILES
CC1=C(C=C(C=C1)NC2=NC=NC(=C2)C3=CC(=CC=C3)N4C(=O)C5=CC=CC=C5C4=O)NS(=O)(=O)C
InChI
InChI=1S/C26H21N5O4S/c1-16-10-11-18(13-22(16)30-36(2,34)35)29-24-14-23(27-15-28-24)17-6-5-7-19(12-17)31-25(32)20-8-3-4-9-21(20)26(31)33/h3-15,30H,1-2H3,(H,27,28,29)
InChIKey
CKUFOBCNTCLXJP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
24
Fraction Csp3
0.08
Rotatable bonds
6
H-bond acceptors
7
H-bond donors
2
Molar refractivity
137.98
TPSA
121.36

LogP / Solubility

WLOGP
4.37
MLOGP
3.88
XLogP3
3.6
Consensus LogP
3.95
Log S (ESOL)
-5.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.25
Class (SILICOS-IT)
Insoluble

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)
-2.67

Drug-likeness / Medicinal Chemistry

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

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