N-(3-((5-Iodo-4-((3-(thiophene-2-carboxamido)propyl)amino)pyrimidin-2-yl)amino)phenyl)pyrrolidine-1-

Introduction

CAS No. :	702675-74-9	MDL No. :	MFCD12546134
Formula :	C23H26IN7O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VAVXGGRQQJZYBL-UHFFFAOYSA-N
M.W :	591.47	Pubchem ID :	10077147
Synonyms :		Chemical Name :	N-(3-((5-Iodo-4-((3-(thiophene-2-carboxamido)propyl)amino)pyrimidin-2-yl)amino)phenyl)pyrrolidine-1-carboxamide

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.3
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	147.43
TPSA :	139.52 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.21
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.73
Consensus Log Po/w :	3.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.0
Solubility :	0.000597 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.28
Solubility :	0.0000314 mg/ml ; 0.0000000531 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.38
Solubility :	0.00000247 mg/ml ; 0.0000000042 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.72

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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