rel-3-Chloro-N-((1r,4r)-4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-car

Introduction

CAS No. :	2095432-58-7	MDL No. :	N/A
Formula :	C28H29Cl2N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CRWTYWYPPITOOZ-UHFFFAOYSA-N
M.W :	526.52	Pubchem ID :	121540649
Synonyms :	SAG hydrochloride	Chemical Name :	rel-3-Chloro-N-((1r,4r)-4-(methylamino)cyclohexyl)-N-(3-(pyridin-4-yl)benzyl)benzo[b]thiophene-2-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.29
Num. rotatable bonds :	7
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	148.95
TPSA :	73.47 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.46 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	7.12
Log Po/w (WLOGP) :	7.44
Log Po/w (MLOGP) :	4.56
Log Po/w (SILICOS-IT) :	6.71
Consensus Log Po/w :	5.17

Druglikeness

Lipinski :	2.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.17

Water Solubility

Log S (ESOL) :	-7.57
Solubility :	0.0000141 mg/ml ; 0.0000000268 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.48
Solubility :	0.00000173 mg/ml ; 0.0000000033 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.79
Solubility :	0.000000086 mg/ml ; 0.0000000002 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.35

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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