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CAS 2284621-75-4 JAK/HDAC-IN-1 molecular structure lightbox
CAS RN: 2284621-75-4

JAK/HDAC-IN-1

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260118 25mg / 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2284621-75-4
  • Purity/Analytical Methods: >99.0%
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2284621-75-4 / 6-[4-[[5-chloro-4-(4-chloroanilino)pyrimidin-2-yl]amino]pyrazol-1-yl]-N-hydroxyhexanamide

Standard CAS: 2284621-75-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2284621-75-4
Multi CAS
No
Molecular Formula
C19H21Cl2N7O2
Molecular Weight
450.300000
Exact Mass
449.113378
SMILES
C1=CC(=CC=C1NC2=NC(=NC=C2Cl)NC3=CN(N=C3)CCCCCC(=O)NO)Cl
InChI
InChI=1S/C19H21Cl2N7O2/c20-13-5-7-14(8-6-13)24-18-16(21)11-22-19(26-18)25-15-10-23-28(12-15)9-3-1-2-4-17(29)27-30/h5-8,10-12,30H,1-4,9H2,(H,27,29)(H2,22,24,25,26)
InChIKey
MTOQNLGMTJOJOF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.26
Rotatable bonds
10
H-bond acceptors
8
H-bond donors
4
Molar refractivity
115.68
TPSA
116.99

LogP / Solubility

WLOGP
4.53
MLOGP
4.02
XLogP3
3.3
Consensus LogP
3.95
Log S (ESOL)
-5.25
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.55
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

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

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