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N5-(3-(9H-Purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine dihydrochlor

N5-(3-(9H-Purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine dihydrochlor

CAS No. :1191385-19-9MDL No. :MFCD18782676Formula :C26H21Cl3N8Boiling Point :-Linear Structure Formula :-InChI Key :HRLQ

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CAS No. :1191385-19-9 Brand :Qitai
Formula :C26H21Cl3N8 M.W :551.86

Introduction

CAS No. :1191385-19-9 MDL No. :MFCD18782676
Formula : C26H21Cl3N8 Boiling Point : -
Linear Structure Formula :- InChI Key :HRLQRNBAJCQMMG-UHFFFAOYSA-N
M.W : 551.86 Pubchem ID :44247765
Synonyms :
B-Raf inhibitor 1 dihydrochloride;B-RAF Inhibitor 1 (hydrochloride);Raf inhibitor 1 dihydrochloride
Chemical Name :N5-(3-(9H-Purin-6-yl)pyridin-2-yl)-N1-(4-chlorophenyl)-6-methylisoquinoline-1,5-diamine dihydrochloride

Physicochemical Properties

Num. heavy atoms : 37
Num. arom. heavy atoms : 31
Fraction Csp3 : 0.04
Num. rotatable bonds : 5
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 153.21
TPSA : 104.3 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 7.22
Log Po/w (WLOGP) : 8.02
Log Po/w (MLOGP) : 3.53
Log Po/w (SILICOS-IT) : 4.86
Consensus Log Po/w : 4.73

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -8.1
Solubility : 0.00000438 mg/ml ; 0.0000000079 mol/l
Class : Poorly soluble
Log S (Ali) : -9.23
Solubility : 0.000000322 mg/ml ; 0.0000000006 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -11.6
Solubility : 0.0000000014 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.6
Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram: