(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine tri

Introduction

CAS No. :	2309699-17-8	MDL No. :	N/A
Formula :	C21H30Cl3N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FTHQTOSCZZCGHB-VLEZWVESSA-N
M.W :	458.86	Pubchem ID :	78357868
Synonyms :	AMD-070 trihydrochloride;Mavorixafor trihydrochloride	Chemical Name :	(S)-N1-((1H-Benzo[d]imidazol-2-yl)methyl)-N1-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine trihydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	126.34
TPSA :	70.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.78
Log Po/w (WLOGP) :	5.51
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.68
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.62
Solubility :	0.00111 mg/ml ; 0.00000242 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.0
Solubility :	0.00046 mg/ml ; 0.000001 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.9
Solubility :	0.0000583 mg/ml ; 0.000000127 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.62

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:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine