NPASS drugs

Drug Information

Drug ID:	NPD4415
Drug Name:
Molecular Formula:	C21H21N7O5S2
Canonical SMILES:	CO/N=C(/c1[nH]sc(=N)n1)C(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1cccc2c1CCC2)O
Standard InCHI:	InChI=1S/C21H21N7O5S2/c1-33-25-13(16-24-21(22)35-26-16)17(29)23-14-18(30)28-15(20(31)32)11(9-34-19(14)28)8-27-7-3-5-10-4-2-6-12(10)27/h3,5,7,14,19H,2,4,6,8-9H2,1H3,(H3-,22,23,24,26,29,31,32)/b25-13-/t14-,19-/m1/s1
Standard InCHIKey:	PJHWLQQEFCKKIM-AJTBVOQUSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4415

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	280
0.1-0.2	3355
0.2-0.3	17680
0.3-0.4	5620
0.4-0.5	1865
0.5-0.6	1809
0.6-0.7	279
0.7-0.8	2
0.8-0.85	0
0.85-0.9	0
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
Intermediate Similarity	0.7882	NPC143325
Intermediate Similarity	0.7067	NPC294693
Remote Similarity	0.6995	NPC182507
Remote Similarity	0.693	NPC314930
Remote Similarity	0.693	NPC214827
Remote Similarity	0.6835	NPC475024
Remote Similarity	0.68	NPC91895
Remote Similarity	0.6784	NPC476817
Remote Similarity	0.6782	NPC469938
Remote Similarity	0.6776	NPC313421
Remote Similarity	0.6754	NPC19170
Remote Similarity	0.6696	NPC177996
Remote Similarity	0.6696	NPC147983
Remote Similarity	0.6683	NPC11126
Remote Similarity	0.6682	NPC473763
Remote Similarity	0.6682	NPC117244
Remote Similarity	0.6667	NPC253987
Remote Similarity	0.6667	NPC478141
Remote Similarity	0.6667	NPC297862
Remote Similarity	0.6667	NPC13470
Remote Similarity	0.665	NPC24864
Remote Similarity	0.6637	NPC75726
Remote Similarity	0.6637	NPC31385
Remote Similarity	0.6637	NPC110602
Remote Similarity	0.6635	NPC228835
Remote Similarity	0.662	NPC293917
Remote Similarity	0.6575	NPC476252
Remote Similarity	0.6571	NPC94752
Remote Similarity	0.6555	NPC165495
Remote Similarity	0.6555	NPC470003
Remote Similarity	0.6545	NPC473376
Remote Similarity	0.654	NPC17059
Remote Similarity	0.6537	NPC469529
Remote Similarity	0.6535	NPC41717
Remote Similarity	0.6517	NPC478182
Remote Similarity	0.6509	NPC213629
Remote Similarity	0.6494	NPC64216
Remote Similarity	0.6483	NPC63279
Remote Similarity	0.6476	NPC470732
Remote Similarity	0.6476	NPC470731
Remote Similarity	0.6473	NPC248454
Remote Similarity	0.6456	NPC297642
Remote Similarity	0.645	NPC327095
Remote Similarity	0.645	NPC312942
Remote Similarity	0.6447	NPC472260
Remote Similarity	0.6445	NPC280290
Remote Similarity	0.6438	NPC470497
Remote Similarity	0.6436	NPC478184
Remote Similarity	0.6429	NPC163055
Remote Similarity	0.6422	NPC470499
Remote Similarity	0.6422	NPC473640
Remote Similarity	0.6422	NPC476143
Remote Similarity	0.6422	NPC212213
Remote Similarity	0.6422	NPC40455
Remote Similarity	0.6416	NPC6865
Remote Similarity	0.6416	NPC471193
Remote Similarity	0.6416	NPC471194
Remote Similarity	0.6416	NPC153980
Remote Similarity	0.6411	NPC16659
Remote Similarity	0.6404	NPC471192
Remote Similarity	0.6396	NPC469563
Remote Similarity	0.6394	NPC14325
Remote Similarity	0.6394	NPC28848
Remote Similarity	0.6391	NPC313804
Remote Similarity	0.6391	NPC315804
Remote Similarity	0.639	NPC32534
Remote Similarity	0.6388	NPC54744
Remote Similarity	0.6372	NPC72956
Remote Similarity	0.6372	NPC129909
Remote Similarity	0.6371	NPC89987
Remote Similarity	0.6368	NPC293487
Remote Similarity	0.6364	NPC265710
Remote Similarity	0.6364	NPC12649
Remote Similarity	0.6356	NPC478158
Remote Similarity	0.6347	NPC239954
Remote Similarity	0.6347	NPC248782
Remote Similarity	0.6347	NPC171317
Remote Similarity	0.6344	NPC75634
Remote Similarity	0.6341	NPC478030
Remote Similarity	0.6339	NPC316403
Remote Similarity	0.6335	NPC98864
Remote Similarity	0.6335	NPC65408
Remote Similarity	0.6335	NPC475506
Remote Similarity	0.6329	NPC477976
Remote Similarity	0.6321	NPC207851
Remote Similarity	0.6318	NPC100321
Remote Similarity	0.6318	NPC192674
Remote Similarity	0.6316	NPC83774
Remote Similarity	0.6316	NPC240088
Remote Similarity	0.6316	NPC473380
Remote Similarity	0.6313	NPC198673
Remote Similarity	0.6306	NPC155143
Remote Similarity	0.63	NPC209362
Remote Similarity	0.6299	NPC314056
Remote Similarity	0.6294	NPC477974
Remote Similarity	0.6293	NPC478183
Remote Similarity	0.6293	NPC49217
Remote Similarity	0.6283	NPC328029
Remote Similarity	0.628	NPC273532
Remote Similarity	0.6277	NPC281049
Remote Similarity	0.6275	NPC477635
Remote Similarity	0.6275	NPC477630
Remote Similarity	0.6273	NPC168911
Remote Similarity	0.6268	NPC476419
Remote Similarity	0.6267	NPC323927
Remote Similarity	0.6262	NPC469359
Remote Similarity	0.6262	NPC311858
Remote Similarity	0.6261	NPC300183
Remote Similarity	0.6256	NPC91179
Remote Similarity	0.6256	NPC469562
Remote Similarity	0.6256	NPC73994
Remote Similarity	0.6256	NPC220594
Remote Similarity	0.6256	NPC61011
Remote Similarity	0.6255	NPC478012
Remote Similarity	0.6255	NPC478011
Remote Similarity	0.625	NPC200214
Remote Similarity	0.625	NPC122427
Remote Similarity	0.625	NPC281094
Remote Similarity	0.625	NPC312860
Remote Similarity	0.625	NPC329961
Remote Similarity	0.6244	NPC477975
Remote Similarity	0.6244	NPC46895
Remote Similarity	0.6244	NPC123395
Remote Similarity	0.6243	NPC256893
Remote Similarity	0.6239	NPC155444
Remote Similarity	0.6238	NPC299594
Remote Similarity	0.6234	NPC165743
Remote Similarity	0.6234	NPC477416
Remote Similarity	0.6234	NPC79386
Remote Similarity	0.6234	NPC477516
Remote Similarity	0.6233	NPC57398
Remote Similarity	0.6231	NPC314176
Remote Similarity	0.6228	NPC320968
Remote Similarity	0.6228	NPC54981
Remote Similarity	0.6226	NPC478013
Remote Similarity	0.6225	NPC478185
Remote Similarity	0.6224	NPC478028
Remote Similarity	0.6217	NPC478157
Remote Similarity	0.6214	NPC470509
Remote Similarity	0.621	NPC135950
Remote Similarity	0.6209	NPC248462
Remote Similarity	0.6205	NPC138562
Remote Similarity	0.6204	NPC255909
Remote Similarity	0.6203	NPC186351
Remote Similarity	0.6198	NPC29702
Remote Similarity	0.6195	NPC54420
Remote Similarity	0.6195	NPC469813
Remote Similarity	0.6195	NPC476446
Remote Similarity	0.6195	NPC78375
Remote Similarity	0.6193	NPC165538
Remote Similarity	0.6192	NPC475969
Remote Similarity	0.6192	NPC474877
Remote Similarity	0.6192	NPC475859
Remote Similarity	0.6186	NPC468984
Remote Similarity	0.6184	NPC315388
Remote Similarity	0.6179	NPC314281
Remote Similarity	0.6179	NPC40530
Remote Similarity	0.6178	NPC473239
Remote Similarity	0.6178	NPC88115
Remote Similarity	0.6173	NPC478029
Remote Similarity	0.6171	NPC103361
Remote Similarity	0.617	NPC89490
Remote Similarity	0.6167	NPC469578
Remote Similarity	0.6161	NPC106757
Remote Similarity	0.616	NPC153400
Remote Similarity	0.616	NPC319232
Remote Similarity	0.616	NPC24370
Remote Similarity	0.6158	NPC213914
Remote Similarity	0.6158	NPC212742
Remote Similarity	0.6158	NPC471322
Remote Similarity	0.6158	NPC324611
Remote Similarity	0.6154	NPC65080
Remote Similarity	0.6154	NPC469736
Remote Similarity	0.6151	NPC470730
Remote Similarity	0.6151	NPC477175
Remote Similarity	0.6151	NPC470729
Remote Similarity	0.6151	NPC477176
Remote Similarity	0.6146	NPC225018
Remote Similarity	0.614	NPC107077
Remote Similarity	0.614	NPC223791
Remote Similarity	0.614	NPC162860
Remote Similarity	0.614	NPC311282
Remote Similarity	0.6139	NPC263455
Remote Similarity	0.6138	NPC475090
Remote Similarity	0.6138	NPC475105
Remote Similarity	0.6138	NPC329896
Remote Similarity	0.6134	NPC244536
Remote Similarity	0.6134	NPC476491
Remote Similarity	0.6132	NPC283219
Remote Similarity	0.6132	NPC28945
Remote Similarity	0.6132	NPC248041
Remote Similarity	0.6132	NPC126709
Remote Similarity	0.6129	NPC182814
Remote Similarity	0.6129	NPC61435
Remote Similarity	0.6126	NPC474916
Remote Similarity	0.6125	NPC477177
Remote Similarity	0.6124	NPC470498
Remote Similarity	0.6121	NPC270834
Remote Similarity	0.612	NPC315893
Remote Similarity	0.612	NPC313587

Drug Structure

NPD4415 OpenBabel08211705262D 38 42 0 0 1 0 0 0 0 0999 V2000 -0.7765 1.8978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1222 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -0.4824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 -0.3082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4472 -0.6666 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 -0.8529 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 0.2247 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 0.7100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -2.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4836 1.1907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 0.6577 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 -1.6543 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 1.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -1.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 27 2 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 10 12 2 0 0 0 0 11 15 2 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 25 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 6 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 24 2 0 0 0 0 16 26 1 0 0 0 0 17 23 2 3 0 0 0 17 29 1 0 0 0 0 18 28 1 0 0 0 0 18 30 2 0 0 0 0 19 28 1 0 0 0 0 19 34 1 6 0 0 0 20 31 2 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 25 33 1 0 0 0 0 26 35 1 0 0 0 0 26 37 1 0 0 0 0 29 38 1 0 0 0 0 M CHG 2 27 1 32 -1 M END $$$$

External Identifiers

TTD	DNAP001440
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	23724519
ChEBI
CAS Number

Drug Properties

Molecular Weight	515.10
ALogP	-2.7701
MLogP	2.23
XLogP	1.105
HDA	9
HBD	3
Rotatable Bonds	10
TPSA	217.34
RO5 Violation	0