11-[(1-Methoxy-9H-carbazol-3-yl)methyl]-3,5-dimethyl-3-(4-methyl-3-penten-1-yl)-3,11-dihydropyrano[3,2-a]carbazole

ChemSpider ID: 10407331
Molecular Formula: C₃₇H₃₆N₂O₂
Monoisotopic mass: 540.277649 Da
Systematic name

11-[(1-Methoxy-9H-carbazol-3-yl)methyl]-3,5-dimethyl-3-(4-methyl-3-penten-1-yl)-3,11-dihydropyrano[3,2-a]carbazole
SMILES and InChIs

SMILES:

COc2cc(cc1c3ccccc3nc12)Cn6c7ccccc7c5cc(C)c4OC(C)(\C=C/c4c56)CC\C=C(/C)C Copied

Std. InChI:

InChI=1S/C37H36N2O2/c1-23(2)11-10-17-37(4)18-16-28-35-30(19-24(3)36(28)41-37)27-13-7-9-15-32(27)39(35)22-25-20-29-26-12-6-8-14-31(26)38-34(29)33(21-25)40-5/h6-9,11-16,18-21,38H,10,17,22H2,1-5H3 Copied

Std. InChIKey:

WZDZCOAWFXDCTD-UHFFFAOYSA-N Copied

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

ACD/LogP:	11.268	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	11.27	ACD/LogD (pH 7.4):	11.27
ACD/BCF (pH 5.5):	1000000.00	ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 5.5):	10000000.00	ACD/KOC (pH 7.4):	10000000.00
#H bond acceptors:	4	#H bond donors:	1
#Freely Rotating Bonds:	6	Polar Surface Area:	39.18 Å²
Index of Refraction:	1.64	Molar Refractivity:	164.623 cm³
Molar Volume:	457.157 cm³	Polarizability:	65.262 10^-24cm³
Surface Tension:	42.7389984130859 dyne/cm	Density:	1.183 g/cm³
Flash Point:	408.687 °C	Enthalpy of Vaporization:	109.613 kJ/mol
Boiling Point:	752.152 °C at 760 mmHg	Vapour Pressure:	0 mmHg at 25°C

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Spectra

CIFs

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
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	GR, glucocorticoid receptor	1m2z	0.18
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.05
Kinases	SRC, tyrosine kinase SRC	2src	0.03
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.03
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.03
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Serine Proteases	FXa, factor Xa	1f0r	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
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.00
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.00
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.00
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00

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11-[(1-Methoxy-9H-carbazol-3-yl)methyl]-3,5-dimethyl-3-(4-methyl-3-penten-1-yl)-3,11-dihydropyrano[3,2-a]carbazole

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Std. InChI:

Std. InChIKey:

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11-[(1-Methoxy-9H-carbazol-3-yl)methyl]-3,5-dimethyl-3-(4-methyl-3-penten-1-yl)-3,11-dihydropyrano[3,2-a]carbazole

SMILES:

Std. InChI:

Std. InChIKey:

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Properties

Spectra

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Pharmacological Links

SimBioSys LASSO

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