NPASS drugs

Drug Information

Drug ID:	NPD4296
Drug Name:	Int131
Molecular Formula:	C21H12Cl4N2O3S
Canonical SMILES:	Clc1ccc(c(c1)Cl)S(=O)(=O)Nc1cc(Cl)c(c(c1)Cl)Oc1cnc2c(c1)cccc2
Standard InCHI:	InChI=1S/C21H12Cl4N2O3S/c22-13-5-6-20(16(23)8-13)31(28,29)27-14-9-17(24)21(18(25)10-14)30-15-7-12-3-1-2-4-19(12)26-11-15/h1-11,27H
Standard InCHIKey:	NMRWDFUZLLQSBN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4296

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	741
0.1-0.2	9977
0.2-0.3	3842
0.3-0.4	11964
0.4-0.5	2622
0.5-0.6	1470
0.6-0.7	273
0.7-0.8	1
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	0.7022	NPC19872
Remote Similarity	0.6964	NPC267928
Remote Similarity	0.6857	NPC24802
Remote Similarity	0.6809	NPC476287
Remote Similarity	0.6783	NPC475774
Remote Similarity	0.6783	NPC476138
Remote Similarity	0.6783	NPC245816
Remote Similarity	0.6753	NPC118832
Remote Similarity	0.6753	NPC285558
Remote Similarity	0.6753	NPC274291
Remote Similarity	0.6753	NPC47059
Remote Similarity	0.6753	NPC329708
Remote Similarity	0.6753	NPC264166
Remote Similarity	0.6753	NPC165349
Remote Similarity	0.6738	NPC287208
Remote Similarity	0.6726	NPC296527
Remote Similarity	0.6725	NPC176538
Remote Similarity	0.6723	NPC208284
Remote Similarity	0.6721	NPC314954
Remote Similarity	0.6706	NPC56271
Remote Similarity	0.6696	NPC76748
Remote Similarity	0.6695	NPC197141
Remote Similarity	0.6681	NPC307963
Remote Similarity	0.668	NPC180504
Remote Similarity	0.6667	NPC92111
Remote Similarity	0.6667	NPC477111
Remote Similarity	0.6667	NPC118511
Remote Similarity	0.6652	NPC477113
Remote Similarity	0.6652	NPC315957
Remote Similarity	0.6651	NPC224764
Remote Similarity	0.664	NPC101543
Remote Similarity	0.664	NPC469554
Remote Similarity	0.6638	NPC185782
Remote Similarity	0.6635	NPC26850
Remote Similarity	0.6624	NPC94157
Remote Similarity	0.6624	NPC26679
Remote Similarity	0.6611	NPC288349
Remote Similarity	0.661	NPC167860
Remote Similarity	0.661	NPC123976
Remote Similarity	0.6591	NPC42979
Remote Similarity	0.6561	NPC168486
Remote Similarity	0.6561	NPC222592
Remote Similarity	0.655	NPC251090
Remote Similarity	0.6544	NPC473764
Remote Similarity	0.6544	NPC314940
Remote Similarity	0.6542	NPC177404
Remote Similarity	0.654	NPC290689
Remote Similarity	0.6534	NPC240384
Remote Similarity	0.6529	NPC193267
Remote Similarity	0.6529	NPC213530
Remote Similarity	0.6516	NPC216612
Remote Similarity	0.6509	NPC234197
Remote Similarity	0.6491	NPC133140
Remote Similarity	0.6491	NPC195268
Remote Similarity	0.6481	NPC232727
Remote Similarity	0.6476	NPC471593
Remote Similarity	0.6473	NPC477110
Remote Similarity	0.6473	NPC8022
Remote Similarity	0.6473	NPC470799
Remote Similarity	0.6471	NPC5145
Remote Similarity	0.6466	NPC476578
Remote Similarity	0.6466	NPC476582
Remote Similarity	0.6466	NPC4071
Remote Similarity	0.6458	NPC266931
Remote Similarity	0.6458	NPC162530
Remote Similarity	0.6457	NPC161887
Remote Similarity	0.6456	NPC82548
Remote Similarity	0.6444	NPC20249
Remote Similarity	0.6438	NPC121772
Remote Similarity	0.6438	NPC252590
Remote Similarity	0.6437	NPC470018
Remote Similarity	0.6434	NPC132642
Remote Similarity	0.6419	NPC324149
Remote Similarity	0.6419	NPC99666
Remote Similarity	0.6415	NPC26872
Remote Similarity	0.6414	NPC141053
Remote Similarity	0.6411	NPC74575
Remote Similarity	0.6407	NPC13880
Remote Similarity	0.6404	NPC134079
Remote Similarity	0.64	NPC475253
Remote Similarity	0.6398	NPC476581
Remote Similarity	0.6398	NPC36229
Remote Similarity	0.6398	NPC16452
Remote Similarity	0.6398	NPC470500
Remote Similarity	0.6395	NPC287437
Remote Similarity	0.638	NPC312872
Remote Similarity	0.6375	NPC49547
Remote Similarity	0.636	NPC242928
Remote Similarity	0.6356	NPC176127
Remote Similarity	0.6351	NPC473432
Remote Similarity	0.634	NPC470586
Remote Similarity	0.6337	NPC170114
Remote Similarity	0.6333	NPC188420
Remote Similarity	0.6333	NPC199667
Remote Similarity	0.6333	NPC470020
Remote Similarity	0.6329	NPC475070
Remote Similarity	0.6327	NPC284678
Remote Similarity	0.6327	NPC292958
Remote Similarity	0.632	NPC84853
Remote Similarity	0.632	NPC475190
Remote Similarity	0.6318	NPC470504
Remote Similarity	0.6318	NPC476465
Remote Similarity	0.6318	NPC476518
Remote Similarity	0.6316	NPC206251
Remote Similarity	0.6316	NPC66083
Remote Similarity	0.6316	NPC74382
Remote Similarity	0.6311	NPC266551
Remote Similarity	0.6311	NPC219963
Remote Similarity	0.631	NPC196718
Remote Similarity	0.6309	NPC77555
Remote Similarity	0.6303	NPC470164
Remote Similarity	0.6303	NPC323345
Remote Similarity	0.63	NPC314002
Remote Similarity	0.63	NPC42591
Remote Similarity	0.6299	NPC295228
Remote Similarity	0.6298	NPC477019
Remote Similarity	0.6298	NPC329793
Remote Similarity	0.6296	NPC470549
Remote Similarity	0.6292	NPC174672
Remote Similarity	0.6292	NPC473181
Remote Similarity	0.629	NPC14651
Remote Similarity	0.629	NPC121658
Remote Similarity	0.6289	NPC471614
Remote Similarity	0.6287	NPC223427
Remote Similarity	0.6283	NPC220765
Remote Similarity	0.6282	NPC192315
Remote Similarity	0.6281	NPC473180
Remote Similarity	0.628	NPC473185
Remote Similarity	0.6278	NPC288943
Remote Similarity	0.6276	NPC193238
Remote Similarity	0.6276	NPC313189
Remote Similarity	0.6276	NPC135549
Remote Similarity	0.6271	NPC31930
Remote Similarity	0.6256	NPC204717
Remote Similarity	0.6255	NPC476167
Remote Similarity	0.6255	NPC271215
Remote Similarity	0.6255	NPC149471
Remote Similarity	0.6255	NPC472434
Remote Similarity	0.6255	NPC208522
Remote Similarity	0.625	NPC184964
Remote Similarity	0.625	NPC198673
Remote Similarity	0.625	NPC283152
Remote Similarity	0.625	NPC226202
Remote Similarity	0.6245	NPC102593
Remote Similarity	0.6239	NPC118776
Remote Similarity	0.6239	NPC206201
Remote Similarity	0.6239	NPC474798
Remote Similarity	0.6234	NPC472111
Remote Similarity	0.623	NPC235076
Remote Similarity	0.6224	NPC174758
Remote Similarity	0.6221	NPC26543
Remote Similarity	0.6218	NPC162484
Remote Similarity	0.6217	NPC224327
Remote Similarity	0.6216	NPC142385
Remote Similarity	0.6214	NPC171409
Remote Similarity	0.6214	NPC112206
Remote Similarity	0.6214	NPC296482
Remote Similarity	0.6214	NPC96405
Remote Similarity	0.6214	NPC53069
Remote Similarity	0.6214	NPC202768
Remote Similarity	0.6214	NPC251160
Remote Similarity	0.6214	NPC202605
Remote Similarity	0.6213	NPC168911
Remote Similarity	0.6211	NPC116701
Remote Similarity	0.621	NPC310118
Remote Similarity	0.6207	NPC161801
Remote Similarity	0.6201	NPC171171
Remote Similarity	0.6198	NPC471304
Remote Similarity	0.6194	NPC9482
Remote Similarity	0.6188	NPC111624
Remote Similarity	0.6186	NPC187558
Remote Similarity	0.6186	NPC128823
Remote Similarity	0.6184	NPC284559
Remote Similarity	0.6181	NPC473186
Remote Similarity	0.6179	NPC473513
Remote Similarity	0.6165	NPC53534
Remote Similarity	0.616	NPC329747
Remote Similarity	0.6157	NPC201697
Remote Similarity	0.6154	NPC173080
Remote Similarity	0.6154	NPC204446
Remote Similarity	0.6154	NPC100079
Remote Similarity	0.6154	NPC23614
Remote Similarity	0.6151	NPC192712
Remote Similarity	0.615	NPC472168
Remote Similarity	0.6148	NPC316981
Remote Similarity	0.6145	NPC60621
Remote Similarity	0.6144	NPC72211
Remote Similarity	0.6144	NPC239954
Remote Similarity	0.6142	NPC300114
Remote Similarity	0.6142	NPC260434
Remote Similarity	0.6142	NPC477112
Remote Similarity	0.6134	NPC267423
Remote Similarity	0.6133	NPC150048
Remote Similarity	0.6133	NPC39370
Remote Similarity	0.6133	NPC203754
Remote Similarity	0.6132	NPC11464
Remote Similarity	0.613	NPC204385
Remote Similarity	0.6129	NPC46451
Remote Similarity	0.6129	NPC473179
Remote Similarity	0.6129	NPC476464

Drug Structure

NPD4296 OpenBabel08211705262D 32 35 0 0 0 0 0 0 0 0999 V2000 -7.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 -3.4641 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 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -4.3301 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 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -4.3301 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 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -3.4641 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 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -3.4641 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 -2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -3.4641 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 -2.5981 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 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 -3.0000 -3.4641 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 -1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 12 2 0 0 0 0 4 19 2 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 7 12 1 0 0 0 0 7 15 2 0 0 0 0 8 13 2 0 0 0 0 8 16 1 0 0 0 0 9 14 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 15 1 0 0 0 0 11 26 2 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 14 27 1 0 0 0 0 15 30 1 0 0 0 0 16 20 2 0 0 0 0 16 23 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 26 1 0 0 0 0 20 31 1 0 0 0 0 21 30 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 29 31 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	511.93
ALogP	1.8866
MLogP	2.67
XLogP	6.106
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	76.67
RO5 Violation	1