2-Amino-4-(2,4-dichloro-5-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carbox

Introduction

CAS No. :	847559-80-2	MDL No. :	MFCD18251568
Formula :	C21H23Cl2N5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WJUNQSYQHHIVFX-UHFFFAOYSA-N
M.W :	480.41	Pubchem ID :	25210273
Synonyms :	NVP-BEP800	Chemical Name :	2-Amino-4-(2,4-dichloro-5-(2-(pyrrolidin-1-yl)ethoxy)phenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.38
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	130.3
TPSA :	121.61 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.12
Log Po/w (XLOGP3) :	4.6
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	5.25
Consensus Log Po/w :	4.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.55
Solubility :	0.00136 mg/ml ; 0.00000284 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.88
Solubility :	0.0000636 mg/ml ; 0.000000132 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.62
Solubility :	0.0000116 mg/ml ; 0.000000024 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	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