2-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-

Introduction

CAS No. :	1883863-52-2	MDL No. :	MFCD32174278
Formula :	C34H31ClN8O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CZRLOIDJCMKJHE-UXMRNZNESA-N
M.W :	699.18	Pubchem ID :	118912822
Synonyms :		Chemical Name :	2-((S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)acetamide

Physicochemical Properties

Num. heavy atoms :	49
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.29
Num. rotatable bonds :	9
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	194.03
TPSA :	195.99 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.73
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	5.57
Consensus Log Po/w :	3.2

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-6.26
Solubility :	0.000382 mg/ml ; 0.000000546 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.54
Solubility :	0.0000203 mg/ml ; 0.000000029 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.47
Solubility :	0.0000000239 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.73

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:

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