NPASS drugs

Drug Information

Drug ID:	NPD1889
Drug Name:	ON-01210.Na
Molecular Formula:	C16H13ClO4S
Canonical SMILES:	Clc1ccc(cc1)CS(=O)(=O)/C=C/c1ccc(cc1)C(=O)[O-]
Standard InCHI:	InChI=1S/C16H13ClO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/p-1/b10-9+
Standard InCHIKey:	KBEKQQJUNVQLDZ-MDZDMXLPSA-M
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1889

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	238
0.1-0.2	1622
0.2-0.3	3934
0.3-0.4	10992
0.4-0.5	9481
0.5-0.6	4394
0.6-0.7	211
0.7-0.8	18
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	0.7544	NPC261181
Intermediate Similarity	0.7479	NPC291426
Intermediate Similarity	0.7417	NPC324786
Intermediate Similarity	0.7398	NPC216122
Intermediate Similarity	0.7265	NPC61944
Intermediate Similarity	0.7227	NPC203925
Intermediate Similarity	0.7213	NPC105899
Intermediate Similarity	0.7203	NPC253423
Intermediate Similarity	0.7153	NPC473247
Intermediate Similarity	0.7143	NPC474283
Intermediate Similarity	0.7083	NPC217621
Intermediate Similarity	0.7083	NPC118343
Intermediate Similarity	0.708	NPC318107
Intermediate Similarity	0.7073	NPC269457
Intermediate Similarity	0.7049	NPC255676
Intermediate Similarity	0.704	NPC318327
Intermediate Similarity	0.7025	NPC70624
Intermediate Similarity	0.7025	NPC42211
Remote Similarity	0.6967	NPC25458
Remote Similarity	0.6967	NPC304873
Remote Similarity	0.6967	NPC188895
Remote Similarity	0.6891	NPC130398
Remote Similarity	0.6889	NPC475692
Remote Similarity	0.6875	NPC66208
Remote Similarity	0.6838	NPC475691
Remote Similarity	0.6838	NPC62765
Remote Similarity	0.6803	NPC325497
Remote Similarity	0.6777	NPC249912
Remote Similarity	0.6777	NPC276775
Remote Similarity	0.6777	NPC92754
Remote Similarity	0.6774	NPC301943
Remote Similarity	0.6774	NPC474365
Remote Similarity	0.6742	NPC158157
Remote Similarity	0.6721	NPC78701
Remote Similarity	0.6721	NPC229242
Remote Similarity	0.6721	NPC35448
Remote Similarity	0.6721	NPC225060
Remote Similarity	0.6694	NPC284477
Remote Similarity	0.6693	NPC249811
Remote Similarity	0.6692	NPC128368
Remote Similarity	0.6692	NPC228318
Remote Similarity	0.6667	NPC228435
Remote Similarity	0.6667	NPC146351
Remote Similarity	0.664	NPC329556
Remote Similarity	0.6639	NPC270654
Remote Similarity	0.6613	NPC282895
Remote Similarity	0.6591	NPC186933
Remote Similarity	0.6587	NPC31786
Remote Similarity	0.6587	NPC114594
Remote Similarity	0.6538	NPC243355
Remote Similarity	0.6535	NPC209632
Remote Similarity	0.6512	NPC10251
Remote Similarity	0.6512	NPC469636
Remote Similarity	0.6512	NPC474364
Remote Similarity	0.6512	NPC17417
Remote Similarity	0.6508	NPC60679
Remote Similarity	0.65	NPC119631
Remote Similarity	0.6489	NPC79496
Remote Similarity	0.6489	NPC158282
Remote Similarity	0.6484	NPC119271
Remote Similarity	0.6471	NPC9822
Remote Similarity	0.6462	NPC93084
Remote Similarity	0.6462	NPC251854
Remote Similarity	0.6462	NPC196246
Remote Similarity	0.6462	NPC214067
Remote Similarity	0.6458	NPC11173
Remote Similarity	0.6457	NPC249067
Remote Similarity	0.6457	NPC269644
Remote Similarity	0.6449	NPC269923
Remote Similarity	0.6449	NPC167323
Remote Similarity	0.6444	NPC469574
Remote Similarity	0.6434	NPC56493
Remote Similarity	0.6429	NPC45613
Remote Similarity	0.6418	NPC100353
Remote Similarity	0.6412	NPC305912
Remote Similarity	0.6412	NPC1082
Remote Similarity	0.6391	NPC307651
Remote Similarity	0.6391	NPC196673
Remote Similarity	0.6385	NPC85493
Remote Similarity	0.6385	NPC99846
Remote Similarity	0.6385	NPC269023
Remote Similarity	0.6379	NPC149263
Remote Similarity	0.6378	NPC89886
Remote Similarity	0.6364	NPC82899
Remote Similarity	0.6364	NPC270699
Remote Similarity	0.6364	NPC110704
Remote Similarity	0.6357	NPC37622
Remote Similarity	0.6357	NPC85511
Remote Similarity	0.6357	NPC30594
Remote Similarity	0.6349	NPC473325
Remote Similarity	0.6343	NPC210092
Remote Similarity	0.6336	NPC174099
Remote Similarity	0.6316	NPC474176
Remote Similarity	0.6316	NPC161611
Remote Similarity	0.6308	NPC156648
Remote Similarity	0.6308	NPC211439
Remote Similarity	0.6308	NPC141523
Remote Similarity	0.6304	NPC473243
Remote Similarity	0.6303	NPC69057
Remote Similarity	0.6296	NPC149691
Remote Similarity	0.6288	NPC260818
Remote Similarity	0.6288	NPC167504
Remote Similarity	0.6288	NPC210089
Remote Similarity	0.6288	NPC476003
Remote Similarity	0.6288	NPC474057
Remote Similarity	0.6288	NPC474157
Remote Similarity	0.6286	NPC90577
Remote Similarity	0.6286	NPC68167
Remote Similarity	0.6281	NPC185501
Remote Similarity	0.6281	NPC240108
Remote Similarity	0.6281	NPC213156
Remote Similarity	0.6276	NPC30390
Remote Similarity	0.6269	NPC153053
Remote Similarity	0.626	NPC83628
Remote Similarity	0.626	NPC281604
Remote Similarity	0.626	NPC265407
Remote Similarity	0.6241	NPC474314
Remote Similarity	0.6241	NPC321852
Remote Similarity	0.6241	NPC472888
Remote Similarity	0.624	NPC289201
Remote Similarity	0.6239	NPC288903
Remote Similarity	0.6239	NPC285773
Remote Similarity	0.6232	NPC472708
Remote Similarity	0.6231	NPC187913
Remote Similarity	0.6222	NPC476357
Remote Similarity	0.621	NPC172925
Remote Similarity	0.6204	NPC45104
Remote Similarity	0.6204	NPC160199
Remote Similarity	0.6202	NPC329282
Remote Similarity	0.6198	NPC173443
Remote Similarity	0.6197	NPC236189
Remote Similarity	0.6197	NPC295664
Remote Similarity	0.6194	NPC272524
Remote Similarity	0.619	NPC76453
Remote Similarity	0.6187	NPC232958
Remote Similarity	0.6181	NPC115797
Remote Similarity	0.6181	NPC51448
Remote Similarity	0.6176	NPC322197
Remote Similarity	0.617	NPC472703
Remote Similarity	0.617	NPC27198
Remote Similarity	0.6165	NPC116842
Remote Similarity	0.6165	NPC95126
Remote Similarity	0.6165	NPC475002
Remote Similarity	0.6159	NPC86087
Remote Similarity	0.6154	NPC179468
Remote Similarity	0.6154	NPC474910
Remote Similarity	0.6148	NPC70940
Remote Similarity	0.6148	NPC471721
Remote Similarity	0.6148	NPC274455
Remote Similarity	0.6148	NPC86670
Remote Similarity	0.6148	NPC474363
Remote Similarity	0.6148	NPC308744
Remote Similarity	0.6143	NPC165197
Remote Similarity	0.6143	NPC144547
Remote Similarity	0.6143	NPC50872
Remote Similarity	0.6136	NPC17525
Remote Similarity	0.6134	NPC294134
Remote Similarity	0.6131	NPC128249
Remote Similarity	0.6129	NPC34243
Remote Similarity	0.6127	NPC275145
Remote Similarity	0.6127	NPC472704
Remote Similarity	0.6121	NPC71664
Remote Similarity	0.6119	NPC186128
Remote Similarity	0.6119	NPC280789
Remote Similarity	0.6116	NPC329064
Remote Similarity	0.6107	NPC95178
Remote Similarity	0.6107	NPC29989
Remote Similarity	0.6107	NPC184658
Remote Similarity	0.6107	NPC70843
Remote Similarity	0.6107	NPC69332
Remote Similarity	0.6103	NPC306740
Remote Similarity	0.6103	NPC474095
Remote Similarity	0.6103	NPC474685
Remote Similarity	0.6103	NPC81808
Remote Similarity	0.6102	NPC273758
Remote Similarity	0.6099	NPC198336
Remote Similarity	0.6099	NPC25168
Remote Similarity	0.609	NPC88141
Remote Similarity	0.6084	NPC56332
Remote Similarity	0.6084	NPC125053
Remote Similarity	0.6081	NPC472882
Remote Similarity	0.6081	NPC273984
Remote Similarity	0.6074	NPC93287
Remote Similarity	0.6071	NPC289432
Remote Similarity	0.6071	NPC233282
Remote Similarity	0.6071	NPC988
Remote Similarity	0.6068	NPC12936
Remote Similarity	0.6068	NPC273033
Remote Similarity	0.6063	NPC210529
Remote Similarity	0.6063	NPC160548
Remote Similarity	0.6063	NPC175852
Remote Similarity	0.6061	NPC29883
Remote Similarity	0.6061	NPC34715
Remote Similarity	0.6056	NPC244351
Remote Similarity	0.6056	NPC283514
Remote Similarity	0.6056	NPC297193
Remote Similarity	0.6054	NPC31539
Remote Similarity	0.6045	NPC21162
Remote Similarity	0.6045	NPC133308
Remote Similarity	0.6045	NPC313981

Drug Structure

NPD1889 OpenBabel08211701392D 22 23 0 0 0 0 0 0 0 0999 V2000 -3.0000 -0.0000 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 1.7321 1.0000 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 -4.0000 0.0000 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 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 -1.0000 0.0000 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 0.8660 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 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 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 3.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 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 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 2 0 0 0 0 2 6 2 0 0 0 0 2 12 1 0 0 0 0 3 7 1 0 0 0 0 3 13 2 0 0 0 0 4 8 2 0 0 0 0 4 13 1 0 0 0 0 5 14 2 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 M CHG 1 18 -1 M END $$$$

External Identifiers

TTD	DIB009461
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	335.01
ALogP	-0.6401
MLogP	2.56
XLogP	4.358
HDA	4
HBD	0
Rotatable Bonds	7
TPSA	82.65
RO5 Violation	0