(S)-2-(5-(Methyl((2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl)amino)thiophene-2-carboxamido)pen

Introduction

CAS No. :	112887-68-0	MDL No. :	MFCD00864168
Formula :	C21H22N4O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IVTVGDXNLFLDRM-HNNXBMFYSA-N
M.W :	458.49	Pubchem ID :	135400182
Synonyms :	ZD1694;D1694;brand name: Tomudex.;TDX;ICI-D1694	Chemical Name :	(S)-2-(5-(Methyl((2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl)amino)thiophene-2-carboxamido)pentanedioic acid

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.29
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	119.67
TPSA :	180.93 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.42
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	1.88

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.25 mg/ml ; 0.000544 mol/l
Class :	Soluble
Log S (Ali) :	-4.82
Solubility :	0.00687 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00448 mg/ml ; 0.00000977 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.77

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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