(3R,4R)-3-(5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

Introduction

CAS No. :	905854-02-6	MDL No. :	MFCD11977597
Formula :	C23H19N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UCEQXRCJXIVODC-PMACEKPBSA-N
M.W :	369.42	Pubchem ID :	11494412
Synonyms :	ARQ 197;(3R,4R)-ARQ 198;​ARQ 197	Chemical Name :	(3R,4R)-3-(5,6-Dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	111.59
TPSA :	66.89 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	3.21
Log Po/w (MLOGP) :	2.87
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.019 mg/ml ; 0.0000515 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.94
Solubility :	0.042 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.12
Solubility :	0.0000283 mg/ml ; 0.0000000767 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.56

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P201-P260-P280-P308+P313	UN#:	2811
Hazard Statements:	H360-H373	Packing Group:	Ⅲ
GHS Pictogram:

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