thieno[2,3-b]pyridine-2-carboxamide, 3,6-diamino-N-[4-[[4-[[2-(6-amino-3,5-dicyano-2-pyridinyl)acetyl]amino]-3-cyanophenyl]methyl]-2-cyanophenyl]-5-cyano-

ChemSpider ID: 3420246
Molecular Formula: C₃₃H₂₀N₁₂O₂S
Average mass: 648.656128 Da
Monoisotopic mass: 648.155273 Da
Systematic name

3,6-Diamino-N-[4-(4-{[(6-amino-3,5-dicyano-2-pyridinyl)acetyl]amino}-3-cyanobenzyl)-2-cyanophenyl]-5-cyanothieno[2,3-b]pyridine-2-carboxamide
SMILES and InChIs

SMILES:

N#Cc1cc(C#N)c(nc1CC(=O)Nc2ccc(cc2C#N)Cc3ccc(c(C#N)c3)NC(=O)c5sc4nc(c(C#N)cc4c5N)N)N Copied

Std. InChI:

InChI=1S/C33H20N12O2S/c34-11-18-6-16(1-3-24(18)42-27(46)10-26-20(13-36)8-21(14-37)30(40)43-26)5-17-2-4-25(19(7-17)12-35)44-32(47)29-28(39)23-9-22(15-38)31(41)45-33(23)48-29/h1-4,6-9H,5,10,39H2,(H2,40,43)(H2,41,45)(H,42,46)(H,44,47) Copied

Std. InChIKey:

CUTMPQBBXSXOCF-UHFFFAOYSA-N Copied
Cite this record
CSID:3420246, http://www.chemspider.com/Chemical-Structure.3420246.html (accessed 23:01, May 26, 2012) Copied

Names and Identifiers

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Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	4.328	# of Rule of 5 Violations:	3
ACD/LogD (pH 5.5):	4.30	ACD/LogD (pH 7.4):	4.33
ACD/BCF (pH 5.5):	1070.55	ACD/BCF (pH 7.4):	1141.00
ACD/KOC (pH 5.5):	5031.51	ACD/KOC (pH 7.4):	5362.59
#H bond acceptors:	14	#H bond donors:	8
#Freely Rotating Bonds:	8	Polar Surface Area:	309.23 Å²
Index of Refraction:	1.792	Molar Refractivity:	171.917 cm³
Molar Volume:	405.066 cm³	Polarizability:	68.153 10^-24cm³
Surface Tension:	123.986000061035 dyne/cm	Density:	1.601 g/cm³
Flash Point:	546.989 °C	Enthalpy of Vaporization:	143.14 kJ/mol
Boiling Point:	980.834 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Other Enzymes	ALR2, aldose reductase	1ah3	1.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.99
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.97
Kinases	HSP90, human heat shock protein 90	1uy6	0.94
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.84
Kinases	SRC, tyrosine kinase SRC	2src	0.81
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.74
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.38
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.12
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.08
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Kinases	EGFr, epidermal growth factor receptor	1m17	0.06
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.03
Other Enzymes	NA, neuraminidase	1a4g	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Serine Proteases	Thrombin	1ba8	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Serine Proteases	Trypsin	1bju	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.00

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thieno[2,3-b]pyridine-2-carboxamide, 3,6-diamino-N-[4-[[4-[[2-(6-amino-3,5-dicyano-2-pyridinyl)acetyl]amino]-3-cyanophenyl]methyl]-2-cyanophenyl]-5-cyano-

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SimBioSys LASSO

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thieno[2,3-b]pyridine-2-carboxamide, 3,6-diamino-N-[4-[[4-[[2-(6-amino-3,5-dicyano-2-pyridinyl)acetyl]amino]-3-cyanophenyl]methyl]-2-cyanophenyl]-5-cyano-

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