NPASS drugs

Drug Information

Drug ID:	NPD2034
Drug Name:	UC-84
Molecular Formula:	C16H18ClNO4S
Canonical SMILES:	CC(OC(=O)c1cc(ccc1Cl)N=C(C1=C(C)OCCS1)O)C
Standard InCHI:	InChI=1S/C16H18ClNO4S/c1-9(2)22-16(20)12-8-11(4-5-13(12)17)18-15(19)14-10(3)21-6-7-23-14/h4-5,8-9H,6-7H2,1-3H3,(H,18,19)
Standard InCHIKey:	FMQGUMRNTBJHEA-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2034

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	152
0.1-0.2	1222
0.2-0.3	4223
0.3-0.4	8409
0.4-0.5	12860
0.5-0.6	3914
0.6-0.7	109
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	0.7016	NPC108847
Remote Similarity	0.6824	NPC323798
Remote Similarity	0.6813	NPC205946
Remote Similarity	0.6795	NPC229353
Remote Similarity	0.679	NPC122235
Remote Similarity	0.6757	NPC315631
Remote Similarity	0.6648	NPC314861
Remote Similarity	0.6646	NPC226794
Remote Similarity	0.6611	NPC27904
Remote Similarity	0.6529	NPC319645
Remote Similarity	0.6442	NPC475691
Remote Similarity	0.6402	NPC9475
Remote Similarity	0.64	NPC477556
Remote Similarity	0.6393	NPC475983
Remote Similarity	0.6353	NPC173295
Remote Similarity	0.6347	NPC477432
Remote Similarity	0.6341	NPC477999
Remote Similarity	0.6328	NPC315829
Remote Similarity	0.631	NPC314098
Remote Similarity	0.6308	NPC232872
Remote Similarity	0.6306	NPC272524
Remote Similarity	0.6303	NPC325013
Remote Similarity	0.6296	NPC130931
Remote Similarity	0.6296	NPC150323
Remote Similarity	0.629	NPC238430
Remote Similarity	0.6279	NPC316574
Remote Similarity	0.6264	NPC314113
Remote Similarity	0.6257	NPC470971
Remote Similarity	0.625	NPC231862
Remote Similarity	0.6243	NPC181527
Remote Similarity	0.6216	NPC199737
Remote Similarity	0.6213	NPC473247
Remote Similarity	0.6209	NPC324786
Remote Similarity	0.6207	NPC181526
Remote Similarity	0.6207	NPC314252
Remote Similarity	0.6199	NPC253476
Remote Similarity	0.619	NPC101372
Remote Similarity	0.6185	NPC159722
Remote Similarity	0.6182	NPC475692
Remote Similarity	0.6182	NPC474283
Remote Similarity	0.618	NPC478039
Remote Similarity	0.618	NPC259678
Remote Similarity	0.6178	NPC84347
Remote Similarity	0.6178	NPC8467
Remote Similarity	0.6178	NPC476003
Remote Similarity	0.6178	NPC474157
Remote Similarity	0.6173	NPC194040
Remote Similarity	0.6168	NPC314278
Remote Similarity	0.6154	NPC474364
Remote Similarity	0.6149	NPC471316
Remote Similarity	0.6144	NPC474365
Remote Similarity	0.6144	NPC301943
Remote Similarity	0.6139	NPC474314
Remote Similarity	0.6129	NPC57105
Remote Similarity	0.6126	NPC95412
Remote Similarity	0.6125	NPC474685
Remote Similarity	0.6125	NPC210092
Remote Similarity	0.6121	NPC26285
Remote Similarity	0.612	NPC114808
Remote Similarity	0.6119	NPC259791
Remote Similarity	0.6119	NPC476257
Remote Similarity	0.6119	NPC476129
Remote Similarity	0.6119	NPC476207
Remote Similarity	0.6119	NPC476205
Remote Similarity	0.6119	NPC476256
Remote Similarity	0.6119	NPC476206
Remote Similarity	0.6119	NPC476212
Remote Similarity	0.6118	NPC316746
Remote Similarity	0.6114	NPC472243
Remote Similarity	0.6108	NPC63210
Remote Similarity	0.6108	NPC243673
Remote Similarity	0.6108	NPC97380
Remote Similarity	0.6108	NPC148468
Remote Similarity	0.6108	NPC310403
Remote Similarity	0.6108	NPC263709
Remote Similarity	0.6105	NPC83241
Remote Similarity	0.6102	NPC308197
Remote Similarity	0.6102	NPC478040
Remote Similarity	0.6089	NPC108804
Remote Similarity	0.6089	NPC476218
Remote Similarity	0.6082	NPC313466
Remote Similarity	0.6082	NPC475685
Remote Similarity	0.6073	NPC181138
Remote Similarity	0.6073	NPC276993
Remote Similarity	0.6073	NPC21752
Remote Similarity	0.6073	NPC210415
Remote Similarity	0.6073	NPC298851
Remote Similarity	0.6073	NPC293255
Remote Similarity	0.6067	NPC314186
Remote Similarity	0.6064	NPC470069
Remote Similarity	0.6064	NPC52059
Remote Similarity	0.6054	NPC153694
Remote Similarity	0.6054	NPC211525
Remote Similarity	0.6051	NPC469636
Remote Similarity	0.6045	NPC472241
Remote Similarity	0.6044	NPC314223
Remote Similarity	0.6034	NPC472242
Remote Similarity	0.6033	NPC161827
Remote Similarity	0.6024	NPC160493
Remote Similarity	0.6023	NPC242933
Remote Similarity	0.6021	NPC112336
Remote Similarity	0.6021	NPC474814
Remote Similarity	0.6013	NPC216122
Remote Similarity	0.6012	NPC472244
Remote Similarity	0.6012	NPC470343
Remote Similarity	0.6011	NPC189116
Remote Similarity	0.601	NPC90415
Remote Similarity	0.6	NPC161611
Remote Similarity	0.6	NPC477557
Remote Similarity	0.6	NPC150863
Remote Similarity	0.599	NPC315934
Remote Similarity	0.599	NPC477392
Remote Similarity	0.599	NPC203635
Remote Similarity	0.599	NPC471742
Remote Similarity	0.5989	NPC43477
Remote Similarity	0.5989	NPC93653
Remote Similarity	0.5987	NPC78701
Remote Similarity	0.5987	NPC35448
Remote Similarity	0.5981	NPC315638
Remote Similarity	0.5981	NPC313796
Remote Similarity	0.5981	NPC314855
Remote Similarity	0.5981	NPC313345
Remote Similarity	0.5976	NPC250476
Remote Similarity	0.597	NPC70340
Remote Similarity	0.5969	NPC269383
Remote Similarity	0.5969	NPC151030
Remote Similarity	0.5966	NPC315224
Remote Similarity	0.5963	NPC474363
Remote Similarity	0.5963	NPC308744
Remote Similarity	0.5963	NPC153053
Remote Similarity	0.5962	NPC209632
Remote Similarity	0.5962	NPC269457
Remote Similarity	0.5962	NPC244856
Remote Similarity	0.596	NPC477391
Remote Similarity	0.5957	NPC35510
Remote Similarity	0.5957	NPC253667
Remote Similarity	0.5954	NPC470392
Remote Similarity	0.5952	NPC315545
Remote Similarity	0.5952	NPC314297
Remote Similarity	0.5948	NPC146351
Remote Similarity	0.5948	NPC325497
Remote Similarity	0.5947	NPC127362
Remote Similarity	0.5947	NPC182131
Remote Similarity	0.5939	NPC243058
Remote Similarity	0.5938	NPC158282
Remote Similarity	0.5938	NPC321852
Remote Similarity	0.5935	NPC471741
Remote Similarity	0.5935	NPC291426
Remote Similarity	0.5934	NPC300596
Remote Similarity	0.5934	NPC242000
Remote Similarity	0.5934	NPC237649
Remote Similarity	0.593	NPC314473
Remote Similarity	0.593	NPC231382
Remote Similarity	0.5926	NPC139506
Remote Similarity	0.5926	NPC292143
Remote Similarity	0.5921	NPC276775
Remote Similarity	0.5921	NPC92754
Remote Similarity	0.5921	NPC249912
Remote Similarity	0.592	NPC169766
Remote Similarity	0.5917	NPC4974
Remote Similarity	0.5912	NPC470579
Remote Similarity	0.5909	NPC287358
Remote Similarity	0.5907	NPC191310
Remote Similarity	0.5907	NPC49315
Remote Similarity	0.5904	NPC190663
Remote Similarity	0.5901	NPC128368
Remote Similarity	0.59	NPC473815
Remote Similarity	0.5899	NPC86087
Remote Similarity	0.5897	NPC114594
Remote Similarity	0.5885	NPC471778
Remote Similarity	0.5882	NPC225060
Remote Similarity	0.5879	NPC49184
Remote Similarity	0.5879	NPC313886
Remote Similarity	0.5879	NPC132751
Remote Similarity	0.5875	NPC243355
Remote Similarity	0.5875	NPC260818
Remote Similarity	0.5872	NPC472245
Remote Similarity	0.5872	NPC280807
Remote Similarity	0.5871	NPC295287
Remote Similarity	0.5869	NPC314834
Remote Similarity	0.5867	NPC474815
Remote Similarity	0.5867	NPC256268
Remote Similarity	0.5864	NPC307651
Remote Similarity	0.5862	NPC471546
Remote Similarity	0.586	NPC236424
Remote Similarity	0.586	NPC306644
Remote Similarity	0.5857	NPC314648
Remote Similarity	0.5849	NPC99846
Remote Similarity	0.5849	NPC269023
Remote Similarity	0.5849	NPC17417
Remote Similarity	0.5849	NPC10251
Remote Similarity	0.5846	NPC471743
Remote Similarity	0.5845	NPC280714
Remote Similarity	0.5844	NPC118343
Remote Similarity	0.5838	NPC238309
Remote Similarity	0.5833	NPC60679
Remote Similarity	0.5833	NPC274842
Remote Similarity	0.5828	NPC471318
Remote Similarity	0.5824	NPC246166
Remote Similarity	0.582	NPC320064

Drug Structure

NPD2034 OpenBabel08211701392D 24 25 0 0 0 0 0 0 0 0999 V2000 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 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 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 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 -2.5981 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 23 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 21 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 18 2 3 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014263
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	355.06
ALogP	1.0972
MLogP	2.45
XLogP	4.1
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	93.42
RO5 Violation	0