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CAS 1959537-86-0 FT-827 molecular structure lightbox
CAS RN: 1959537-86-0

FT-827

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250730 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1959537-86-0
  • Purity/Analytical Methods: >99.0%
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1959537-86-0 / N-[2-[4-[4-hydroxy-4-[(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)methyl]piperidine-1-carbonyl]phenyl]phenyl]ethenesulfonamide

Standard CAS: 1959537-86-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1959537-86-0
Multi CAS
No
Molecular Formula
C27H28N6O5S
Molecular Weight
548.600000
Exact Mass
548.184189
SMILES
CN1C2=C(C=N1)C(=O)N(C=N2)CC3(CCN(CC3)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5NS(=O)(=O)C=C)O
InChI
InChI=1S/C27H28N6O5S/c1-3-39(37,38)30-23-7-5-4-6-21(23)19-8-10-20(11-9-19)25(34)32-14-12-27(36,13-15-32)17-33-18-28-24-22(26(33)35)16-29-31(24)2/h3-11,16,18,30,36H,1,12-15,17H2,2H3
InChIKey
GFNJQQBUZURQMA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
21
Fraction Csp3
0.26
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
147.47
TPSA
139.42

LogP / Solubility

WLOGP
2.35
MLOGP
2.11
XLogP3
1.5
Consensus LogP
1.99
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.76
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.02
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.4

Drug-likeness / Medicinal Chemistry

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

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