NPASS drugs

Drug Information

Drug ID:	NPD4047
Drug Name:	B-220
Molecular Formula:	C20H24N4
Canonical SMILES:	CN(CCn1c2ccccc2c2=NC3C(N=c12)C=C(C)C(=C3)C)C
Standard InCHI:	InChI=1S/C20H24N4/c1-13-11-16-17(12-14(13)2)22-20-19(21-16)15-7-5-6-8-18(15)24(20)10-9-23(3)4/h5-8,11-12,16-17H,9-10H2,1-4H3
Standard InCHIKey:	BTHRYMDZIKMPLW-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4047

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	673
0.1-0.2	8534
0.2-0.3	13924
0.3-0.4	3868
0.4-0.5	1690
0.5-0.6	1432
0.6-0.7	550
0.7-0.8	211
0.8-0.85	7
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8611	NPC20144
Intermediate Similarity	0.8138	NPC125746
Intermediate Similarity	0.8121	NPC204141
Intermediate Similarity	0.8027	NPC104483
Intermediate Similarity	0.8027	NPC88097
Intermediate Similarity	0.8026	NPC40070
Intermediate Similarity	0.8014	NPC150259
Intermediate Similarity	0.8	NPC198988
Intermediate Similarity	0.7972	NPC22079
Intermediate Similarity	0.7945	NPC325252
Intermediate Similarity	0.7881	NPC469525
Intermediate Similarity	0.7871	NPC476219
Intermediate Similarity	0.7852	NPC238499
Intermediate Similarity	0.7834	NPC475990
Intermediate Similarity	0.7829	NPC143872
Intermediate Similarity	0.7823	NPC218268
Intermediate Similarity	0.781	NPC81561
Intermediate Similarity	0.78	NPC63157
Intermediate Similarity	0.78	NPC473868
Intermediate Similarity	0.777	NPC314102
Intermediate Similarity	0.777	NPC251722
Intermediate Similarity	0.7756	NPC476297
Intermediate Similarity	0.7737	NPC148140
Intermediate Similarity	0.7733	NPC59084
Intermediate Similarity	0.7733	NPC2949
Intermediate Similarity	0.7707	NPC51054
Intermediate Similarity	0.7692	NPC281094
Intermediate Similarity	0.7688	NPC478182
Intermediate Similarity	0.7673	NPC255229
Intermediate Similarity	0.7673	NPC122141
Intermediate Similarity	0.7673	NPC81229
Intermediate Similarity	0.7667	NPC73767
Intermediate Similarity	0.7662	NPC21605
Intermediate Similarity	0.766	NPC41174
Intermediate Similarity	0.764	NPC2165
Intermediate Similarity	0.764	NPC195507
Intermediate Similarity	0.7626	NPC54102
Intermediate Similarity	0.7626	NPC162689
Intermediate Similarity	0.7625	NPC470203
Intermediate Similarity	0.7625	NPC225018
Intermediate Similarity	0.7616	NPC469767
Intermediate Similarity	0.7616	NPC469779
Intermediate Similarity	0.7616	NPC469761
Intermediate Similarity	0.7616	NPC469768
Intermediate Similarity	0.7616	NPC469784
Intermediate Similarity	0.7616	NPC469783
Intermediate Similarity	0.7616	NPC469780
Intermediate Similarity	0.761	NPC206819
Intermediate Similarity	0.761	NPC318065
Intermediate Similarity	0.761	NPC474880
Intermediate Similarity	0.761	NPC221786
Intermediate Similarity	0.7606	NPC46358
Intermediate Similarity	0.7597	NPC478186
Intermediate Similarity	0.7591	NPC288232
Intermediate Similarity	0.7576	NPC317054
Intermediate Similarity	0.7566	NPC469766
Intermediate Similarity	0.7566	NPC277157
Intermediate Similarity	0.7564	NPC33421
Intermediate Similarity	0.7562	NPC229173
Intermediate Similarity	0.7562	NPC470204
Intermediate Similarity	0.7552	NPC122718
Intermediate Similarity	0.7551	NPC475450
Intermediate Similarity	0.755	NPC110126
Intermediate Similarity	0.7548	NPC470111
Intermediate Similarity	0.7533	NPC84911
Intermediate Similarity	0.7532	NPC470440
Intermediate Similarity	0.7518	NPC215519
Intermediate Similarity	0.7516	NPC194881
Intermediate Similarity	0.75	NPC37548
Intermediate Similarity	0.75	NPC115611
Intermediate Similarity	0.75	NPC293487
Intermediate Similarity	0.7482	NPC476566
Intermediate Similarity	0.7482	NPC192209
Intermediate Similarity	0.7469	NPC247987
Intermediate Similarity	0.7468	NPC232798
Intermediate Similarity	0.7467	NPC261195
Intermediate Similarity	0.7467	NPC96102
Intermediate Similarity	0.7467	NPC29886
Intermediate Similarity	0.7448	NPC250361
Intermediate Similarity	0.7445	NPC296163
Intermediate Similarity	0.7436	NPC201380
Intermediate Similarity	0.7436	NPC179787
Intermediate Similarity	0.7432	NPC82295
Intermediate Similarity	0.7417	NPC105127
Intermediate Similarity	0.7415	NPC473587
Intermediate Similarity	0.7391	NPC56765
Intermediate Similarity	0.7389	NPC321911
Intermediate Similarity	0.7389	NPC187951
Intermediate Similarity	0.7383	NPC473930
Intermediate Similarity	0.7381	NPC326575
Intermediate Similarity	0.7378	NPC478183
Intermediate Similarity	0.7372	NPC63545
Intermediate Similarity	0.7365	NPC475428
Intermediate Similarity	0.7362	NPC21174
Intermediate Similarity	0.7362	NPC478184
Intermediate Similarity	0.7362	NPC271797
Intermediate Similarity	0.7358	NPC325903
Intermediate Similarity	0.7355	NPC242556
Intermediate Similarity	0.7347	NPC473762
Intermediate Similarity	0.7343	NPC265605
Intermediate Similarity	0.7343	NPC48564
Intermediate Similarity	0.7343	NPC182570
Intermediate Similarity	0.7342	NPC53947
Intermediate Similarity	0.7333	NPC164802
Intermediate Similarity	0.7329	NPC286427
Intermediate Similarity	0.7325	NPC469811
Intermediate Similarity	0.7315	NPC179365
Intermediate Similarity	0.7312	NPC470507
Intermediate Similarity	0.7312	NPC38736
Intermediate Similarity	0.7308	NPC314372
Intermediate Similarity	0.7301	NPC478185
Intermediate Similarity	0.7296	NPC470233
Intermediate Similarity	0.7294	NPC16659
Intermediate Similarity	0.729	NPC190296
Intermediate Similarity	0.7289	NPC474897
Intermediate Similarity	0.7289	NPC91895
Intermediate Similarity	0.7289	NPC194411
Intermediate Similarity	0.7289	NPC65080
Intermediate Similarity	0.7284	NPC6436
Intermediate Similarity	0.7284	NPC477591
Intermediate Similarity	0.7284	NPC41257
Intermediate Similarity	0.7273	NPC284635
Intermediate Similarity	0.7273	NPC49217
Intermediate Similarity	0.7273	NPC279081
Intermediate Similarity	0.7267	NPC285469
Intermediate Similarity	0.7267	NPC21429
Intermediate Similarity	0.7262	NPC469938
Intermediate Similarity	0.7261	NPC288838
Intermediate Similarity	0.7256	NPC469541
Intermediate Similarity	0.7235	NPC265710
Intermediate Similarity	0.7234	NPC313449
Intermediate Similarity	0.7233	NPC105818
Intermediate Similarity	0.7233	NPC24678
Intermediate Similarity	0.7222	NPC129721
Intermediate Similarity	0.7219	NPC24594
Intermediate Similarity	0.7219	NPC280852
Intermediate Similarity	0.7219	NPC472122
Intermediate Similarity	0.7215	NPC114209
Intermediate Similarity	0.7212	NPC280864
Intermediate Similarity	0.7212	NPC17751
Intermediate Similarity	0.7211	NPC476140
Intermediate Similarity	0.72	NPC101165
Intermediate Similarity	0.7197	NPC285731
Intermediate Similarity	0.7194	NPC187036
Intermediate Similarity	0.7186	NPC32534
Intermediate Similarity	0.717	NPC2272
Intermediate Similarity	0.717	NPC124005
Intermediate Similarity	0.7169	NPC49954
Intermediate Similarity	0.7169	NPC474561
Intermediate Similarity	0.7161	NPC230002
Intermediate Similarity	0.716	NPC275305
Intermediate Similarity	0.716	NPC37423
Intermediate Similarity	0.7143	NPC73952
Intermediate Similarity	0.7143	NPC25008
Intermediate Similarity	0.7143	NPC469786
Intermediate Similarity	0.7143	NPC469765
Intermediate Similarity	0.7143	NPC200214
Intermediate Similarity	0.7143	NPC259644
Intermediate Similarity	0.7143	NPC169433
Intermediate Similarity	0.7143	NPC469763
Intermediate Similarity	0.7143	NPC469760
Intermediate Similarity	0.7135	NPC133261
Intermediate Similarity	0.7126	NPC317430
Intermediate Similarity	0.7126	NPC63751
Intermediate Similarity	0.7125	NPC148592
Intermediate Similarity	0.7118	NPC121903
Intermediate Similarity	0.7117	NPC236711
Intermediate Similarity	0.7117	NPC299594
Intermediate Similarity	0.7117	NPC216643
Intermediate Similarity	0.7107	NPC471957
Intermediate Similarity	0.7107	NPC477134
Intermediate Similarity	0.7101	NPC472123
Intermediate Similarity	0.7101	NPC161861
Intermediate Similarity	0.7099	NPC80597
Intermediate Similarity	0.7099	NPC211572
Intermediate Similarity	0.7099	NPC70922
Intermediate Similarity	0.7099	NPC75540
Intermediate Similarity	0.7099	NPC207726
Intermediate Similarity	0.7099	NPC212376
Intermediate Similarity	0.7097	NPC312092
Intermediate Similarity	0.7093	NPC15840
Intermediate Similarity	0.7093	NPC187827
Intermediate Similarity	0.7093	NPC472105
Intermediate Similarity	0.7091	NPC16667
Intermediate Similarity	0.7091	NPC282231
Intermediate Similarity	0.7089	NPC159856
Intermediate Similarity	0.7076	NPC234987
Intermediate Similarity	0.7076	NPC68354
Intermediate Similarity	0.7076	NPC28848
Intermediate Similarity	0.7076	NPC14325
Intermediate Similarity	0.7076	NPC240088
Intermediate Similarity	0.7076	NPC473380
Intermediate Similarity	0.7075	NPC476322
Intermediate Similarity	0.7069	NPC258480
Intermediate Similarity	0.7066	NPC56233
Intermediate Similarity	0.7063	NPC240136
Intermediate Similarity	0.7063	NPC297486
Intermediate Similarity	0.7063	NPC471402
Intermediate Similarity	0.7055	NPC476464
Intermediate Similarity	0.7052	NPC307191

Drug Structure

NPD4047 OpenBabel08211704332D 24 27 0 0 1 0 0 0 0 0999 V2000 -5.0825 1.9653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 -0.0228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 -2.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 1.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 0.4845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6807 1.9401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 -1.6190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.9699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3608 1.9414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3612 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2014 1.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2015 0.4858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 1.4560 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5206 0.4855 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8400 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8401 1.4556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6804 1.9408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6808 0.0003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -2.5676 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 23 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 15 2 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003341
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.20
ALogP	1.1622
MLogP	3.22
XLogP	3.404
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	32.89
RO5 Violation	0