1H-pyrazolo[4,3-c]pyridine-1-acetamide, 2-(2-benzothiazolyl)-N-(3,5-dimethylphenyl)-2,3,5,6-tetrahydro-5-[2-(1H-indol-3-yl)ethyl]-4-methyl-3,6-dioxo-

ChemSpider ID: 2861131
Molecular Formula: C₃₄H₃₀N₆O₃S
Average mass: 602.705383 Da
Monoisotopic mass: 602.210022 Da
Systematic name

2-{2-(1,3-Benzothiazol-2-yl)-5-[2-(1H-indol-3-yl)ethyl]-4-methyl-3,6-dioxo-2,3,5,6-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl}-N-(3,5-dimethylphenyl)acetamide
SMILES and InChIs

SMILES:

O=C\3N(\C(=C4\C(=O)N(c1nc2ccccc2s1)N(C4=C/3)CC(=O)Nc5cc(cc(c5)C)C)C)CCc7c6ccccc6nc7 Copied

Std. InChI:

InChI=1S/C34H30N6O3S/c1-20-14-21(2)16-24(15-20)36-30(41)19-39-28-17-31(42)38(13-12-23-18-35-26-9-5-4-8-25(23)26)22(3)32(28)33(43)40(39)34-37-27-10-6-7-11-29(27)44-34/h4-11,14-18,35H,12-13,19H2,1-3H3,(H,36,41) Copied

Std. InChIKey:

DZLQBFAEDYKTRK-UHFFFAOYSA-N Copied
Cite this record
CSID:2861131, http://www.chemspider.com/Chemical-Structure.2861131.html (accessed 06:09, May 22, 2013) Copied

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Data supplied by datasources and users.

Experimental Physico-chemical Properties
- Experimental LogP:
  
  6.742 Vitas-M

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

ACD/LogP:	5.297	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	5.30	ACD/LogD (pH 7.4):	5.30
ACD/BCF (pH 5.5):	6237.47	ACD/BCF (pH 7.4):	6238.35
ACD/KOC (pH 5.5):	18103.55	ACD/KOC (pH 7.4):	18106.10
#H bond acceptors:	9	#H bond donors:	2
#Freely Rotating Bonds:	7	Polar Surface Area:	129.88 Å²
Index of Refraction:	1.771	Molar Refractivity:	172.035 cm³
Molar Volume:	413.559 cm³	Polarizability:	68.2 10^-24cm³
Surface Tension:	82.9300003051758 dyne/cm	Density:	1.457 g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

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Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Kinases	SRC, tyrosine kinase SRC	2src	0.81
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.39
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.07
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.05
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	NA, neuraminidase	1a4g	0.02
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Other Enzymes	HIVPR, HIV protease	1hpx	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	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
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00

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1H-pyrazolo[4,3-c]pyridine-1-acetamide, 2-(2-benzothiazolyl)-N-(3,5-dimethylphenyl)-2,3,5,6-tetrahydro-5-[2-(1H-indol-3-yl)ethyl]-4-methyl-3,6-dioxo-

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SimBioSys LASSO

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1H-pyrazolo[4,3-c]pyridine-1-acetamide, 2-(2-benzothiazolyl)-N-(3,5-dimethylphenyl)-2,3,5,6-tetrahydro-5-[2-(1H-indol-3-yl)ethyl]-4-methyl-3,6-dioxo-

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