NPASS drugs

Drug Information

Drug ID:	NPD7002
Drug Name:
Molecular Formula:	C28H28N4O6S
Canonical SMILES:	COc1cc(ccc1Cn1ncc2c1cc(cc2)N=C(OC1CCCC1)O)C(=NS(=O)(=O)c1ccccc1)O
Standard InCHI:	InChI=1S/C28H28N4O6S/c1-37-26-15-19(27(33)31-39(35,36)24-9-3-2-4-10-24)11-12-21(26)18-32-25-16-22(14-13-20(25)17-29-32)30-28(34)38-23-7-5-6-8-23/h2-4,9-17,23H,5-8,18H2,1H3,(H,30,34)(H,31,33)
Standard InCHIKey:	YRCPIXCRSAKRGM-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7002

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	402
0.1-0.2	2286
0.2-0.3	10424
0.3-0.4	4734
0.4-0.5	10352
0.5-0.6	2319
0.6-0.7	371
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	0.7678	NPC194967
Intermediate Similarity	0.7349	NPC472193
Remote Similarity	0.6964	NPC475774
Remote Similarity	0.6846	NPC180504
Remote Similarity	0.6822	NPC118121
Remote Similarity	0.6753	NPC208284
Remote Similarity	0.6738	NPC235076
Remote Similarity	0.6723	NPC23614
Remote Similarity	0.6723	NPC204446
Remote Similarity	0.6723	NPC100079
Remote Similarity	0.6712	NPC307963
Remote Similarity	0.6711	NPC329708
Remote Similarity	0.6711	NPC118832
Remote Similarity	0.6711	NPC264166
Remote Similarity	0.6711	NPC47059
Remote Similarity	0.6711	NPC274291
Remote Similarity	0.6711	NPC165349
Remote Similarity	0.6695	NPC46451
Remote Similarity	0.6695	NPC266931
Remote Similarity	0.6667	NPC132642
Remote Similarity	0.6652	NPC53069
Remote Similarity	0.6652	NPC251160
Remote Similarity	0.6652	NPC251090
Remote Similarity	0.6652	NPC296482
Remote Similarity	0.6652	NPC202768
Remote Similarity	0.6651	NPC477888
Remote Similarity	0.6638	NPC188420
Remote Similarity	0.6624	NPC149471
Remote Similarity	0.6624	NPC478074
Remote Similarity	0.6624	NPC271215
Remote Similarity	0.6608	NPC121772
Remote Similarity	0.6608	NPC234197
Remote Similarity	0.66	NPC284141
Remote Similarity	0.6599	NPC11408
Remote Similarity	0.6591	NPC204385
Remote Similarity	0.6581	NPC112206
Remote Similarity	0.6581	NPC202605
Remote Similarity	0.6581	NPC96405
Remote Similarity	0.6581	NPC171409
Remote Similarity	0.6577	NPC76748
Remote Similarity	0.657	NPC473185
Remote Similarity	0.657	NPC110151
Remote Similarity	0.6569	NPC310118
Remote Similarity	0.6568	NPC170114
Remote Similarity	0.6567	NPC11464
Remote Similarity	0.6565	NPC285558
Remote Similarity	0.6564	NPC287437
Remote Similarity	0.6549	NPC243834
Remote Similarity	0.6549	NPC70956
Remote Similarity	0.6547	NPC92111
Remote Similarity	0.6546	NPC217554
Remote Similarity	0.6537	NPC472111
Remote Similarity	0.6537	NPC476106
Remote Similarity	0.6532	NPC296527
Remote Similarity	0.6525	NPC470549
Remote Similarity	0.6509	NPC313189
Remote Similarity	0.6498	NPC288349
Remote Similarity	0.6498	NPC477110
Remote Similarity	0.6494	NPC476581
Remote Similarity	0.6494	NPC16452
Remote Similarity	0.6494	NPC36229
Remote Similarity	0.6485	NPC193267
Remote Similarity	0.6485	NPC213530
Remote Similarity	0.6485	NPC473179
Remote Similarity	0.6484	NPC206201
Remote Similarity	0.6481	NPC477111
Remote Similarity	0.6481	NPC476465
Remote Similarity	0.6481	NPC470931
Remote Similarity	0.6466	NPC470164
Remote Similarity	0.6466	NPC323345
Remote Similarity	0.6463	NPC477019
Remote Similarity	0.6458	NPC174049
Remote Similarity	0.6453	NPC469589
Remote Similarity	0.6446	NPC322482
Remote Similarity	0.6444	NPC133140
Remote Similarity	0.6444	NPC99666
Remote Similarity	0.6444	NPC114335
Remote Similarity	0.6444	NPC280964
Remote Similarity	0.6444	NPC195268
Remote Similarity	0.6444	NPC141915
Remote Similarity	0.6441	NPC473180
Remote Similarity	0.6441	NPC94157
Remote Similarity	0.6438	NPC193777
Remote Similarity	0.6438	NPC222592
Remote Similarity	0.6438	NPC168486
Remote Similarity	0.6438	NPC135549
Remote Similarity	0.6432	NPC477532
Remote Similarity	0.6429	NPC26850
Remote Similarity	0.6429	NPC471593
Remote Similarity	0.6426	NPC5145
Remote Similarity	0.6419	NPC128823
Remote Similarity	0.6415	NPC177404
Remote Similarity	0.6411	NPC24802
Remote Similarity	0.6408	NPC252251
Remote Similarity	0.6407	NPC291535
Remote Similarity	0.6407	NPC475085
Remote Similarity	0.6407	NPC475112
Remote Similarity	0.6406	NPC312872
Remote Similarity	0.6405	NPC122463
Remote Similarity	0.6404	NPC77555
Remote Similarity	0.6404	NPC267928
Remote Similarity	0.6403	NPC470504
Remote Similarity	0.6397	NPC469554
Remote Similarity	0.6393	NPC202503
Remote Similarity	0.6391	NPC176538
Remote Similarity	0.639	NPC477533
Remote Similarity	0.6379	NPC223427
Remote Similarity	0.6371	NPC316981
Remote Similarity	0.6371	NPC96584
Remote Similarity	0.6371	NPC255800
Remote Similarity	0.6364	NPC31930
Remote Similarity	0.636	NPC473183
Remote Similarity	0.636	NPC13880
Remote Similarity	0.6356	NPC477531
Remote Similarity	0.6356	NPC167860
Remote Similarity	0.6356	NPC123976
Remote Similarity	0.6352	NPC475070
Remote Similarity	0.6352	NPC470500
Remote Similarity	0.6348	NPC476582
Remote Similarity	0.6348	NPC4071
Remote Similarity	0.6348	NPC476578
Remote Similarity	0.6345	NPC473184
Remote Similarity	0.634	NPC475910
Remote Similarity	0.634	NPC82548
Remote Similarity	0.6336	NPC470678
Remote Similarity	0.6332	NPC472191
Remote Similarity	0.6327	NPC103687
Remote Similarity	0.6327	NPC132631
Remote Similarity	0.6325	NPC475841
Remote Similarity	0.6325	NPC474145
Remote Similarity	0.6325	NPC477113
Remote Similarity	0.6323	NPC314002
Remote Similarity	0.6316	NPC209174
Remote Similarity	0.6316	NPC131017
Remote Similarity	0.6314	NPC174672
Remote Similarity	0.6309	NPC245816
Remote Similarity	0.6309	NPC162484
Remote Similarity	0.6309	NPC476138
Remote Similarity	0.6307	NPC173080
Remote Similarity	0.6304	NPC72211
Remote Similarity	0.6303	NPC48353
Remote Similarity	0.6303	NPC26679
Remote Similarity	0.6298	NPC193238
Remote Similarity	0.6295	NPC171171
Remote Similarity	0.6293	NPC232727
Remote Similarity	0.6292	NPC8022
Remote Similarity	0.6292	NPC470799
Remote Similarity	0.6289	NPC161801
Remote Similarity	0.6286	NPC26872
Remote Similarity	0.6285	NPC99891
Remote Similarity	0.6283	NPC134079
Remote Similarity	0.6282	NPC137929
Remote Similarity	0.6282	NPC164374
Remote Similarity	0.6278	NPC204717
Remote Similarity	0.6276	NPC469592
Remote Similarity	0.6276	NPC471080
Remote Similarity	0.6273	NPC283152
Remote Similarity	0.6272	NPC329541
Remote Similarity	0.6269	NPC478080
Remote Similarity	0.6267	NPC66083
Remote Similarity	0.6265	NPC101543
Remote Similarity	0.6261	NPC156704
Remote Similarity	0.6261	NPC224928
Remote Similarity	0.626	NPC153467
Remote Similarity	0.626	NPC214980
Remote Similarity	0.6255	NPC128115
Remote Similarity	0.6255	NPC295228
Remote Similarity	0.625	NPC329747
Remote Similarity	0.625	NPC315957
Remote Similarity	0.625	NPC11017
Remote Similarity	0.625	NPC19872
Remote Similarity	0.625	NPC42591
Remote Similarity	0.625	NPC329793
Remote Similarity	0.6245	NPC174758
Remote Similarity	0.624	NPC469594
Remote Similarity	0.624	NPC473822
Remote Similarity	0.6234	NPC472098
Remote Similarity	0.6233	NPC176127
Remote Similarity	0.6233	NPC220765
Remote Similarity	0.6228	NPC324149
Remote Similarity	0.6225	NPC475253
Remote Similarity	0.6225	NPC201508
Remote Similarity	0.6223	NPC267423
Remote Similarity	0.622	NPC210296
Remote Similarity	0.622	NPC477066
Remote Similarity	0.6218	NPC290689
Remote Similarity	0.6218	NPC470020
Remote Similarity	0.6218	NPC199667
Remote Similarity	0.6217	NPC70259
Remote Similarity	0.6211	NPC472434
Remote Similarity	0.6211	NPC296742
Remote Similarity	0.6211	NPC208522
Remote Similarity	0.621	NPC477607
Remote Similarity	0.621	NPC314954
Remote Similarity	0.6204	NPC471178
Remote Similarity	0.6203	NPC287208
Remote Similarity	0.6201	NPC79293
Remote Similarity	0.6201	NPC279401
Remote Similarity	0.62	NPC475720
Remote Similarity	0.62	NPC474192

Drug Structure

NPD7002 OpenBabel08211711352D 41 45 0 0 0 0 0 0 0 0999 V2000 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9283 -5.1593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9502 -4.9514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4283 -4.2933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8456 -3.9569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1535 1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8966 0.7226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7377 -0.5646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3364 1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2024 1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6887 -0.2556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7592 -3.5501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2240 -1.9029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5933 0.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4319 -0.9247 0.0000 N 0 0 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 6.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2729 -2.2119 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9671 -2.5720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5298 -1.5427 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 23 1 0 0 0 0 8 23 1 0 0 0 0 9 24 2 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 22 2 0 0 0 0 16 25 1 0 0 0 0 17 20 1 0 0 0 0 17 29 2 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 27 1 0 0 0 0 20 25 2 0 0 0 0 21 26 2 0 0 0 0 22 30 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 32 1 0 0 0 0 26 37 1 0 0 0 0 27 31 2 3 0 0 0 27 33 1 0 0 0 0 28 30 2 3 0 0 0 28 34 1 0 0 0 0 28 38 1 0 0 0 0 29 32 1 0 0 0 0 31 39 1 0 0 0 0 33 40 1 0 0 0 0 34 41 1 0 0 0 0 35 39 2 0 0 0 0 36 39 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001918
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	115219
ChEBI
CAS Number

Drug Properties

Molecular Weight	548.17
ALogP	-1.9132
MLogP	3.33
XLogP	5.976
HDA	9
HBD	2
Rotatable Bonds	12
TPSA	143.98
RO5 Violation	1