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CAS 1050500-29-2 AST-1306 molecular structure lightbox
CAS RN: 1050500-29-2

AST-1306

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  • Product code: starshine_CAS1050500-29-2
  • Purity/Analytical Methods: >99.0%
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1050500-29-2 / N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;4-methylbenzenesulfonic acid

Allitinib tosylate | AST-1306 TsOH | AST-6

Standard CAS: 1050500-29-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1050500-29-2
Multi CAS
Yes
Molecular Formula
C31H26ClFN4O5S
Molecular Weight
621.100000
Exact Mass
620.129647
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl
InChI
InChI=1S/C24H18ClFN4O2.C7H8O3S/c1-2-23(31)29-17-6-8-21-19(11-17)24(28-14-27-21)30-18-7-9-22(20(25)12-18)32-13-15-4-3-5-16(26)10-15;1-6-2-4-7(5-3-6)11(8,9)10/h2-12,14H,1,13H2,(H,29,31)(H,27,28,30);2-5H,1H3,(H,8,9,10)
InChIKey
ZMUKJEHWLJBODV-UHFFFAOYSA-N
Synonyms
Allitinib tosylate AST-1306 TsOH AST-6 AST-1306 (TsOH) N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]prop-2-enamide;4-methylbenzenesulfonic acid

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
28
Fraction Csp3
0.06
Rotatable bonds
8
H-bond acceptors
7
H-bond donors
3
Molar refractivity
164.82
TPSA
130.51

LogP / Solubility

WLOGP
7.11
MLOGP
6.31
XLogP3
7.11
Consensus LogP
6.84
Log S (ESOL)
-8.12
Class (ESOL)
Insoluble
Log S (Ali)
-9.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.56
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)
-1.46

Drug-likeness / Medicinal Chemistry

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

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