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CAS 1421783-64-3 GZD824 molecular structure lightbox
CAS RN: 1421783-64-3

GZD824

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Batchno.20250413 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1421783-64-3
  • Purity/Analytical Methods: >99.0%
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1421783-64-3 / methanesulfonic acid;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide

Standard CAS: 1421783-64-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1421783-64-3
Multi CAS
No
Molecular Formula
C31H35F3N6O7S2
Molecular Weight
724.800000
Exact Mass
724.196074
SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CC5=C(NN=C5)N=C4.CS(=O)(=O)O.CS(=O)(=O)O
InChI
InChI=1S/C29H27F3N6O.2CH4O3S/c1-19-3-5-22(14-21(19)6-4-20-13-24-17-34-36-27(24)33-16-20)28(39)35-25-8-7-23(26(15-25)29(30,31)32)18-38-11-9-37(2)10-12-38;2*1-5(2,3)4/h3,5,7-8,13-17H,9-12,18H2,1-2H3,(H,35,39)(H,33,34,36);2*1H3,(H,2,3,4)
InChIKey
LEVIGHXVOVROGW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
21
Fraction Csp3
0.32
Rotatable bonds
4
H-bond acceptors
9
H-bond donors
4
Molar refractivity
178.16
TPSA
185.89

LogP / Solubility

WLOGP
3.69
MLOGP
3.31
XLogP3
3.69
Consensus LogP
3.56
Log S (ESOL)
-6.71
Class (ESOL)
Insoluble
Log S (Ali)
-8.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.52

Drug-likeness / Medicinal Chemistry

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

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