InChI=1/C17H13ClN4/c1-10-15(14-6-3-7-21-14)13(9-19)17(20)22-16(10)11-4-2-5-12(18)8-11/h2-8,21H,1H3,(H2,20,22)

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Inherent Properties, Identifiers and References

ChemSpider ID:	2577289
Empirical Formula:	C₁₇H₁₃ClN₄
Molecular Weight:	308.7649
Nominal Mass:	308 Da
Average Mass:	308.7649 Da
Monoisotopic Mass:	308.082874 Da

Systematic Name:

2-amino-6-(3-chlorophenyl)-5-methyl-4-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

SMILES:

Clc1cccc(c1)c3nc(c(C#N)c(c2cccn2)c3C)N

InChI:

InChI=1/C17H13ClN4/c1-10-15(14-6-3-7-21-14)13(9-19)17(20)22-16(10)11-4-2-5-12(18)8-11/h2-8,21H,1H3,(H2,20,22)

InChIKey:

FCDNNUPTKFBWIL-UHFFFAOYAC

Original Reference(s)

Data Source	External ID(s)
ChemDB	6956852
PubChem	3330130

Predicted Properties

LogP:	ACD/LogP: 4.38 XLogP: 4.50	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.38	ACD/LogD (pH 7.4):	4.38
ACD/BCF (pH 5.5):	1247.77	ACD/BCF (pH 7.4):	1264.78
ACD/KOC (pH 5.5):	5703.21	ACD/KOC (pH 7.4):	5780.96
#H bond acceptors:	4	#H bond donors:	3
#Freely Rotating Bonds:	2	Polar Surface Area:	44.85 Å²
Index of Refraction:	1.696	Molar Refractivity:	85.52 cm³
Molar Volume:	222.1 cm³	Polarizability:	33.9 10^-24cm³
Surface Tension:	76.7 dyne/cm	Density:	1.39 g/cm³
Flash Point:	282 °C	Enthalpy of Vaporization:	82.09 kJ/mol
Boiling Point:	542.7 °C at 760 mmHg	Vapour Pressure:	7.68E-12 mmHg at 25°C

SimBioSys LASSO

Descriptors: 0, 0, 0, 3, 1, 0, 0, 2, 0, 0, 0, 0, 3, 6, 0, 2, 17, 0, 0, 1, 0, 3, 0, 0

Category	Target	PDB Code	LASSO Score
Other Enzymes	ALR2, aldose reductase	1ah3	0.97
Kinases	EGFr, epidermal growth factor receptor	1m17	0.97
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.94
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.90
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.88
Kinases	SRC, tyrosine kinase SRC	2src	0.81
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.70
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.57
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.51
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.22
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.14
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.11
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.09
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.07
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.06
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Serine Proteases	Trypsin	1bju	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00