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CAS 1123838-51-6 Glesatinib (hydrochloride) molecular structure lightbox
CAS RN: 1123838-51-6

Glesatinib (hydrochloride)

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Batchno.20260106 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1123838-51-6
  • Purity/Analytical Methods: >99.0%
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1123838-51-6 / N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide;hydrochloride

Glesatinib hydrochloride | Glesatinib (hydrochloride) | MGCD265 hydrochloride

Standard CAS: 1123838-51-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1123838-51-6
Multi CAS
No
Molecular Formula
C31H28ClF2N5O3S2
Molecular Weight
656.200000
Exact Mass
655.129016
SMILES
COCCNCC1=CN=C(C=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=S)NC(=O)CC5=CC=C(C=C5)F)F.Cl
InChI
InChI=1S/C31H27F2N5O3S2.ClH/c1-40-13-12-34-17-20-4-8-24(36-18-20)28-16-25-30(43-28)27(10-11-35-25)41-26-9-7-22(15-23(26)33)37-31(42)38-29(39)14-19-2-5-21(32)6-3-19;/h2-11,15-16,18,34H,12-14,17H2,1H3,(H2,37,38,39,42);1H
InChIKey
TUVXGVPWXBWWEP-UHFFFAOYSA-N
Synonyms
Glesatinib hydrochloride Glesatinib (hydrochloride) MGCD265 hydrochloride N-[[3-fluoro-4-[2-[5-[(2-methoxyethylamino)methyl]pyridin-2-yl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]carbamothioyl]-2-(4-fluorophenyl)acetamide;hydrochloride Glesatinib HCl

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
27
Fraction Csp3
0.16
Rotatable bonds
11
H-bond acceptors
8
H-bond donors
3
Molar refractivity
174.62
TPSA
97.4

LogP / Solubility

WLOGP
6.64
MLOGP
5.9
XLogP3
6.64
Consensus LogP
6.39
Log S (ESOL)
-7.82
Class (ESOL)
Insoluble
Log S (Ali)
-9.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.76
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
Yes
Log Kp (skin permeation)
-2.01

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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