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CAS 1952236-05-3 MTX-211 molecular structure lightbox
CAS RN: 1952236-05-3

MTX-211

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9 package records8 with current stock3 grade groups
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Batchno.20250930 1mg / 5mg / 10mg Confirm by inquiry Shanghai Inquiry
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Batchno.20250327 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1952236-05-3
  • Purity/Analytical Methods: >99.0%
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1952236-05-3 / N-[2-chloro-5-[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]-3-pyridinyl]methanesulfonamide

Standard CAS: 1952236-05-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1952236-05-3
Multi CAS
No
Molecular Formula
C20H14Cl2FN5O2S
Molecular Weight
478.300000
Exact Mass
477.022929
SMILES
CS(=O)(=O)NC1=C(N=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)F)Cl)Cl
InChI
InChI=1S/C20H14Cl2FN5O2S/c1-31(29,30)28-18-7-12(9-24-19(18)22)11-2-5-17-14(6-11)20(26-10-25-17)27-13-3-4-16(23)15(21)8-13/h2-10,28H,1H3,(H,25,26,27)
InChIKey
GUYKCXXNIKKSBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
22
Fraction Csp3
0.05
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
120.94
TPSA
96.87

LogP / Solubility

WLOGP
5.25
MLOGP
4.66
XLogP3
4.6
Consensus LogP
4.84
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.73
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)
-1.91

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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