NPASS Natural Product

Natural Product: NPC473429

Natural Product ID:	NPC473429
Common Name:	Congo Red
IUPAC Name:
Synonyms:	Congazone Sodium; Congo Red; NSC-75913
Molecular Formula:	C32H24N6O6S2.2Na
Standard InCHIKey:	IQFVPQOLBLOTPF-HKXUKFGYSA-L
Standard InCHI:	InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;;
Canonical SMILES:	Nc1c(/N=N/c2ccc(cc2)c2ccc(cc2)/N=N/c2cc(c3c(c2N)cccc3)S(=O)(=O)[O-])cc(c2c1cccc2)S(=O)(=O)[O-].[Na+].[Na+]
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO24124	Curcuma longa	Species	Zingiberaceae	Eukaryota				PMID[12350137]

Biological Activity

Activity Type	# Activity
EC50	1
ED50	2
IC50	17
Kd	3
Ki	8
Others	37
Potency	51

Activity Type	# Activity
Cell Line	2
Individual Protein	46
Others	71

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6494	Individual Protein	Ectonucleotide pyrophosphatase/phosphodiesterase family member 6	Homo sapiens	Inhibition	=	-3	%	24387347
NPT4418	Individual Protein	Autotaxin	Homo sapiens	Ki	=	1890	nM	24387347
NPT2	Others	Unspecified		Potency		24532.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Kd	=	13000	nM	15911254
NPT2	Others	Unspecified		Potency		23710.1	nM	15387645
NPT2	Others	Unspecified		Inhibition	=	93.1	%	21684166
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	97	%	23742639
NPT2	Others	Unspecified		Potency		13333.2	nM	1294697
NPT2	Others	Unspecified		Potency		24311.8	nM	16408017
NPT2	Others	Unspecified		Inhibition	=	1.4	%	22148349
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	99.5	%	11277744
NPT4418	Individual Protein	Autotaxin	Homo sapiens	IC50	=	1310	nM	16513348
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	96.5	%	25066952
NPT2	Others	Unspecified		Potency		5442.7	nM	23102654
NPT2	Others	Unspecified		Potency		13333.2	nM	25028062
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Inhibition	=	78.8	%	17629327
NPT2	Others	Unspecified		Potency		10590.9	nM	26115570
NPT2	Others	Unspecified		Inhibition	=	20	%	19093848
NPT2	Others	Unspecified		Potency		33498.3	nM	2045815
NPT6495	Individual Protein	Ectonucleotide pyrophosphatase/phosphodiesterase family member 7	Homo sapiens	Inhibition	=	2	%	21232949
NPT2	Others	Unspecified		Potency		26603.2	nM	Open TG-GATES in vivo data: Biochemistry
NPT2	Others	Unspecified		Inhibition	=	100	%	DrugMatrix in vivo data: Biochemistry
NPT2	Others	Unspecified		Potency		9869.5	nM	25016370
NPT6245	Individual Protein	PH domain leucine-rich repeat-containing protein phosphatase 2	Homo sapiens	IC50	=	33000	nM	26280920
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Inhibition	=	78.8	%	27072906
NPT2	Others	Unspecified		Potency		30606.7	nM	17095213
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		10682.2	nM	19084294
NPT2	Others	Unspecified		Inhibition	=	60.3	%	20143778
NPT4219	Individual Protein	Choline acetylase	Homo sapiens	Ki	=	100	nM	10.6019/CHEMBL1201861
NPT2	Others	Unspecified		Activity	=	0	%	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		27278.3	nM	15104491
NPT2	Others	Unspecified		Potency		13333.2	nM	9051914
NPT2	Others	Unspecified		Potency		9678.7	nM	19928832
NPT2	Others	Unspecified		Potency		4323.3	nM	24164206
NPT2	Others	Unspecified		Ki	>	10000	nM	12739759
NPT2	Others	Unspecified		Inhibition	=	92	%	23691952
NPT4418	Individual Protein	Autotaxin	Homo sapiens	Inhibition	=	99.84	%	21469692
NPT4418	Individual Protein	Autotaxin	Homo sapiens	Inhibition	=	91.16	%	17927263
NPT4418	Individual Protein	Autotaxin	Homo sapiens	Inhibition	=	94.63	%	18715034
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	650	nM	8904848
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	3900	nM	8676130
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	340000	nM	8676130
NPT74	Individual Protein	Proto-oncogene c-JUN	Homo sapiens	Potency		2186.4	nM	10.1016/S0960-894X(97)00029-2
NPT2	Others	Unspecified		Kd	=	1500	nM	18081255
NPT2	Others	Unspecified		Kd	=	1100	nM	18081255
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Ki	>	1000	nM	26854381
NPT2	Others	Unspecified		IC50	=	1300	nM	22530813
NPT2	Others	Unspecified		Ki	=	2000	nM	PubChem BioAssay data set
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	340	nM	19833520
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	2200	nM	20017491
NPT2	Others	Unspecified		Potency		54920.8	nM	20155971
NPT2	Others	Unspecified		Potency		61068.4	nM	17850214
NPT5463	Individual Protein	Cystine/glutamate transporter	Homo sapiens	Activity	=	82	%	18183025
NPT2	Others	Unspecified		Activity	=	31	%	18183025
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	97	%	23398362
NPT2	Others	Unspecified		Potency		10593.1	nM	24328302
NPT2	Others	Unspecified		Potency		24311.8	nM	15497961
NPT66	Individual Protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	99.8	%	17722904
NPT2	Others	Unspecified		Potency		4323.3	nM	12027740
NPT2	Others	Unspecified		Potency		17211.4	nM	DrugMatrix in vitro pharmacology data
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		26603.2	nM	17074796
NPT2	Others	Unspecified		Potency		34652.7	nM	20439614
NPT2	Others	Unspecified		Potency		21864.4	nM	19786608
NPT2	Others	Unspecified		Potency		26603.2	nM	8035429
NPT4418	Individual Protein	Autotaxin	Homo sapiens	Inhibition	=	77.35	%	17004726
NPT2	Others	Unspecified		Ki	>	10000	nM	18676881
NPT2	Others	Unspecified		Potency		17367.5	nM	10743948
NPT2	Others	Unspecified		Inhibition	=	100	%	15958589
NPT2	Others	Unspecified		Potency		61622.2	nM	DrugMatrix in vitro pharmacology data
NPT654	Individual Protein	Beta-lactamase	Enterobacter cloacae	Inhibition	=	81	%	20553004
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	Inhibition	=	92	%	24582402
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	4000	nM	24582402
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	4000	nM	8450319
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	Inhibition	=	20	%	8450319
NPT2	Others	Unspecified		Potency		29849.3	nM	19467602
NPT2	Others	Unspecified		Ki	>	1000	nM	21634415
NPT2	Others	Unspecified		IC50	=	1650	nM	9784173
NPT2	Others	Unspecified		Potency		6852	nM	10579870
NPT2	Others	Unspecified		Potency		34341.3	nM	18977148
NPT2	Others	Unspecified		LC50	>	10000	nM	24927000
NPT2	Others	Unspecified		Potency		9678.7	nM	23360521
NPT2	Others	Unspecified		Ratio	>	22		18973387
NPT2	Others	Unspecified		Potency		61622.2	nM	16933889
NPT2	Others	Unspecified		Potency		34341.3	nM	18183025
NPT2	Others	Unspecified		Potency		54427.3	nM	PubChem BioAssay data set
NPT4418	Individual Protein	Autotaxin	Homo sapiens	Inhibition	=	36.68	%	22037378
NPT4418	Individual Protein	Autotaxin	Homo sapiens	Inhibition	=	54.93	%	22037378
NPT2	Others	Unspecified		IC50	=	10000	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		16785.5	nM	23398362
NPT2	Others	Unspecified		Potency		27278.3	nM	14987059
NPT2	Others	Unspecified		Potency		10590.9	nM	21458279
NPT2	Others	Unspecified		Potency		17211.4	nM	26000707
NPT681	Cell Line	PC-12	Rattus norvegicus	ED50	=	37.5	ug/ml	16441079
NPT681	Cell Line	PC-12	Rattus norvegicus	ED50	=	39.2	ug/ml	16441079
NPT2	Others	Unspecified		IC50	=	5500	nM	11262075
NPT2	Others	Unspecified		Potency		21313.8	nM	23642481
NPT4418	Individual Protein	Autotaxin	Homo sapiens	Inhibition	=	82	%	24842703
NPT153	Individual Protein	Androgen Receptor	Homo sapiens	Potency		15339.7	nM	20923180
NPT2	Others	Unspecified		Potency		17211.4	nM	19572611
NPT2	Others	Unspecified		Potency		18833.6	nM	22444684
NPT2	Others	Unspecified		Potency		3533.8	nM	25856683
NPT2	Others	Unspecified		Potency		21131.7	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		29849.3	nM	24479418
NPT4418	Individual Protein	Autotaxin	Homo sapiens	Inhibition	=	99.86	%	22951040
NPT2	Others	Unspecified		Potency		14125.4	nM	20498315
NPT2	Others	Unspecified		Potency		10590.9	nM	DrugMatrix in vitro pharmacology data
NPT4418	Individual Protein	Autotaxin	Homo sapiens	Inhibition	=	5.288	%	22482432
NPT4418	Individual Protein	Autotaxin	Homo sapiens	Inhibition	=	14.6	%	22863526
NPT1569	Individual Protein	Chymotrypsin C	Homo sapiens	IC50	=	40000	nM	Open TG-GATES in vivo data: Hematology
NPT56	Individual Protein	Beta-lactamase AmpC	Escherichia coli K-12	IC50	=	3900	nM	Open TG-GATES in vivo data: Hematology
NPT502	Individual Protein	Beta-galactosidase	Homo sapiens	IC50	=	100000	nM	Open TG-GATES in vivo data: Hematology
NPT6232	Individual Protein	Dihydrofolate reductase	Gallus gallus	IC50	=	400	nM	Open TG-GATES in vivo data: Hematology
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Inhibition	=	76.6	%	Open TG-GATES in vivo data: Biochemistry
NPT78	Individual Protein	Beta amyloid A4 protein	Homo sapiens	Inhibition	=	93.2	%	Open TG-GATES in vivo data: Biochemistry
NPT2	Others	Unspecified		Potency		27278.3	nM	Open TG-GATES in vivo data: Organ Weight
NPT2	Others	Unspecified		Potency		30606.7	nM	8201310
NPT2	Others	Unspecified		EC50	=	450	nM	PubChem BioAssay data set

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC473429 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	571
0.1-0.2	5025
0.2-0.3	12692
0.3-0.4	10726
0.4-0.5	1777
0.5-0.6	87
0.6-0.7	10
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.75	Intermediate Similarity	NPC328590
0.6391	Remote Similarity	NPC108800
0.6268	Remote Similarity	NPC79618
0.6268	Remote Similarity	NPC434
0.6241	Remote Similarity	NPC191444
0.6165	Remote Similarity	NPC176858
0.6102	Remote Similarity	NPC288430
0.6045	Remote Similarity	NPC173991
0.6015	Remote Similarity	NPC43655
0.6	Remote Similarity	NPC322283
0.6	Remote Similarity	NPC323726
0.5926	Remote Similarity	NPC315403
0.5926	Remote Similarity	NPC107135
0.5735	Remote Similarity	NPC111233
0.5735	Remote Similarity	NPC30445
0.5705	Remote Similarity	NPC475915
0.5618	Remote Similarity	NPC474791
0.5617	Remote Similarity	NPC9856

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC473429 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	341
0.1-0.2	1178
0.2-0.3	991
0.3-0.4	3777
0.4-0.5	2489
0.5-0.6	362
0.6-0.7	20
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7102	Intermediate Similarity	NPD7845	Approved
0.7093	Intermediate Similarity	NPD7848	Approved
0.7006	Intermediate Similarity	NPD7846	Approved
0.6968	Remote Similarity	NPD5518	Clinical (unspecified phase)
0.6906	Remote Similarity	NPD7847	Approved
0.6813	Remote Similarity	NPD7849	Approved
0.6667	Remote Similarity	NPD6820	Approved
0.6667	Remote Similarity	NPD6822	Approved
0.6585	Remote Similarity	NPD8353	Approved
0.6585	Remote Similarity	NPD8355	Approved
0.6538	Remote Similarity	NPD6821	Approved
0.6527	Remote Similarity	NPD6574	Clinical (unspecified phase)
0.6506	Remote Similarity	NPD8354	Approved
0.6467	Remote Similarity	NPD5606	Discontinued
0.6377	Remote Similarity	NPD4321	Approved
0.6216	Remote Similarity	NPD1596	Approved
0.6159	Remote Similarity	NPD2338	Clinical (unspecified phase)
0.6129	Remote Similarity	NPD572	Clinical (unspecified phase)
0.6102	Remote Similarity	NPD5412	Discontinued
0.6096	Remote Similarity	NPD2039	Approved
0.6096	Remote Similarity	NPD2038	Approved
0.6087	Remote Similarity	NPD716	Approved
0.6037	Remote Similarity	NPD1590	Approved
0.597	Remote Similarity	NPD8314	Clinical (unspecified phase)
0.5926	Remote Similarity	NPD9108	Approved
0.5922	Remote Similarity	NPD5531	Discontinued
0.5896	Remote Similarity	NPD7822	Phase 1
0.5872	Remote Similarity	NPD1854	Approved
0.5851	Remote Similarity	NPD2310	Clinical (unspecified phase)
0.5843	Remote Similarity	NPD2750	Approved
0.5833	Remote Similarity	NPD964	Approved
0.5833	Remote Similarity	NPD7765	Discovery
0.5827	Remote Similarity	NPD9188	Approved
0.5823	Remote Similarity	NPD3240	Phase 2
0.5822	Remote Similarity	NPD1824	Discontinued
0.581	Remote Similarity	NPD4645	Clinical (unspecified phase)
0.58	Remote Similarity	NPD1311	Approved
0.5789	Remote Similarity	NPD1312	Approved
0.5789	Remote Similarity	NPD4644	Clinical (unspecified phase)
0.5778	Remote Similarity	NPD5921	Clinical (unspecified phase)
0.5762	Remote Similarity	NPD4674	Clinical (unspecified phase)
0.5761	Remote Similarity	NPD5840	Discontinued
0.5756	Remote Similarity	NPD1890	Clinical (unspecified phase)
0.575	Remote Similarity	NPD2815	Clinical (unspecified phase)
0.5749	Remote Similarity	NPD1938	Clinical (unspecified phase)
0.5745	Remote Similarity	NPD9352	Approved
0.5741	Remote Similarity	NPD9485	Approved
0.5714	Remote Similarity	NPD7969	Clinical (unspecified phase)
0.5695	Remote Similarity	NPD2913	Approved
0.5695	Remote Similarity	NPD2914	Approved
0.5674	Remote Similarity	NPD3093	Approved
0.5669	Remote Similarity	NPD2131	Approved
0.5664	Remote Similarity	NPD4737	Phase 2
0.5664	Remote Similarity	NPD9353	Approved
0.5657	Remote Similarity	NPD917	Clinical (unspecified phase)
0.565	Remote Similarity	NPD3784	Discontinued
0.5647	Remote Similarity	NPD5819	Phase 2
0.5625	Remote Similarity	NPD4042	Phase 2
0.5625	Remote Similarity	NPD4045	Phase 2
0.5622	Remote Similarity	NPD3348	Phase 2
0.5616	Remote Similarity	NPD2795	Clinical (unspecified phase)
0.5614	Remote Similarity	NPD7017	Clinical (unspecified phase)
0.5608	Remote Similarity	NPD278	Approved
0.5604	Remote Similarity	NPD4320	Clinical (unspecified phase)
0.56	Remote Similarity	NPD1636	Approved

Structure

NPC473429 OpenBabel07101718182D 46 51 0 0 0 0 0 0 0 0999 V2000 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2224 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -11.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -10.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -1.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6244 -13.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 12.6244 -14.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -13.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -13.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 25 2 0 0 0 0 8 26 2 0 0 0 0 9 13 1 0 0 0 0 9 19 2 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 15 1 0 0 0 0 11 20 2 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 22 2 0 0 0 0 16 22 1 0 0 0 0 17 27 1 0 0 0 0 17 29 2 0 0 0 0 18 28 1 0 0 0 0 18 30 2 0 0 0 0 19 20 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 31 2 0 0 0 0 27 37 1 0 0 0 0 28 32 2 0 0 0 0 28 38 1 0 0 0 0 29 45 1 0 0 0 0 30 46 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 35 37 2 0 0 0 0 36 38 2 0 0 0 0 39 45 1 0 0 0 0 40 45 2 0 0 0 0 41 45 2 0 0 0 0 42 46 1 0 0 0 0 43 46 2 0 0 0 0 44 46 2 0 0 0 0 M CHG 2 39 -1 42 -1 M END $$$$

External Identifiers

PubChem CID
ChEMBL	CHEMBL429694
ZINC

Physicochemical Properties

Molecular Weight:	650.10
ALogP:	-3.9384
MLogP:	3.44
XLogP:	8.232
# Rotatable Bonds:	11
Polar Surface Area:	232.64
# H-Bond Aceptor:	12
# H-Bond Donor:	2
# Rings:	6
# Heavy Atoms:	46

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