NPASS drugs

Drug Information

Drug ID:	NPD1340
Drug Name:	UC-38
Molecular Formula:	C14H18ClNO3S
Canonical SMILES:	CC(OC(=Nc1ccc(c(c1)C(=O)OC(C)C)Cl)S)C
Standard InCHI:	InChI=1S/C14H18ClNO3S/c1-8(2)18-13(17)11-7-10(5-6-12(11)15)16-14(20)19-9(3)4/h5-9H,1-4H3,(H,16,20)
Standard InCHIKey:	AXTNFJKQZPETJA-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1340

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	147
0.1-0.2	1476
0.2-0.3	4553
0.3-0.4	8756
0.4-0.5	13330
0.5-0.6	2491
0.6-0.7	132
0.7-0.8	5
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	0.7365	NPC122235
Intermediate Similarity	0.7329	NPC226794
Intermediate Similarity	0.7161	NPC319645
Intermediate Similarity	0.7153	NPC229353
Intermediate Similarity	0.7047	NPC205946
Remote Similarity	0.6968	NPC173295
Remote Similarity	0.6867	NPC475691
Remote Similarity	0.6832	NPC323798
Remote Similarity	0.6642	NPC35448
Remote Similarity	0.6642	NPC78701
Remote Similarity	0.6623	NPC26285
Remote Similarity	0.6603	NPC314098
Remote Similarity	0.66	NPC150323
Remote Similarity	0.66	NPC130931
Remote Similarity	0.6594	NPC146351
Remote Similarity	0.6579	NPC474283
Remote Similarity	0.6579	NPC475692
Remote Similarity	0.6571	NPC301943
Remote Similarity	0.6571	NPC474365
Remote Similarity	0.6569	NPC92754
Remote Similarity	0.6569	NPC249912
Remote Similarity	0.6569	NPC276775
Remote Similarity	0.6525	NPC324786
Remote Similarity	0.6522	NPC225060
Remote Similarity	0.6497	NPC473247
Remote Similarity	0.6478	NPC253476
Remote Similarity	0.6475	NPC325497
Remote Similarity	0.646	NPC316574
Remote Similarity	0.6458	NPC469636
Remote Similarity	0.6429	NPC70624
Remote Similarity	0.6423	NPC130398
Remote Similarity	0.642	NPC470971
Remote Similarity	0.6416	NPC27904
Remote Similarity	0.641	NPC477999
Remote Similarity	0.6389	NPC315631
Remote Similarity	0.638	NPC181526
Remote Similarity	0.638	NPC314252
Remote Similarity	0.637	NPC476003
Remote Similarity	0.637	NPC474157
Remote Similarity	0.6358	NPC159722
Remote Similarity	0.6357	NPC118343
Remote Similarity	0.6346	NPC314278
Remote Similarity	0.6345	NPC265407
Remote Similarity	0.6345	NPC83628
Remote Similarity	0.6345	NPC474364
Remote Similarity	0.6333	NPC84347
Remote Similarity	0.6319	NPC181527
Remote Similarity	0.6312	NPC42211
Remote Similarity	0.631	NPC315829
Remote Similarity	0.6301	NPC216122
Remote Similarity	0.6284	NPC128368
Remote Similarity	0.6282	NPC325013
Remote Similarity	0.6276	NPC56493
Remote Similarity	0.6271	NPC314861
Remote Similarity	0.6268	NPC188895
Remote Similarity	0.6267	NPC100353
Remote Similarity	0.625	NPC269457
Remote Similarity	0.625	NPC259678
Remote Similarity	0.6242	NPC474363
Remote Similarity	0.6242	NPC307651
Remote Similarity	0.6241	NPC203925
Remote Similarity	0.6233	NPC17417
Remote Similarity	0.6233	NPC10251
Remote Similarity	0.6226	NPC477432
Remote Similarity	0.6224	NPC291426
Remote Similarity	0.6207	NPC119271
Remote Similarity	0.6199	NPC314223
Remote Similarity	0.6193	NPC475983
Remote Similarity	0.619	NPC93084
Remote Similarity	0.619	NPC174099
Remote Similarity	0.619	NPC196246
Remote Similarity	0.619	NPC251854
Remote Similarity	0.619	NPC214067
Remote Similarity	0.6185	NPC114808
Remote Similarity	0.6182	NPC242933
Remote Similarity	0.6178	NPC470343
Remote Similarity	0.6178	NPC472244
Remote Similarity	0.6174	NPC272524
Remote Similarity	0.6174	NPC161611
Remote Similarity	0.6168	NPC308197
Remote Similarity	0.6149	NPC210089
Remote Similarity	0.6149	NPC1082
Remote Similarity	0.6149	NPC313466
Remote Similarity	0.6149	NPC305912
Remote Similarity	0.6145	NPC43477
Remote Similarity	0.6139	NPC250476
Remote Similarity	0.6138	NPC209632
Remote Similarity	0.6133	NPC308744
Remote Similarity	0.6111	NPC89886
Remote Similarity	0.6107	NPC270699
Remote Similarity	0.6107	NPC474314
Remote Similarity	0.6107	NPC82899
Remote Similarity	0.6107	NPC158282
Remote Similarity	0.6107	NPC321852
Remote Similarity	0.6102	NPC199737
Remote Similarity	0.6099	NPC325499
Remote Similarity	0.6096	NPC37622
Remote Similarity	0.6096	NPC30594
Remote Similarity	0.6095	NPC477556
Remote Similarity	0.6093	NPC474685
Remote Similarity	0.6093	NPC210092
Remote Similarity	0.6089	NPC238430
Remote Similarity	0.6087	NPC231382
Remote Similarity	0.6087	NPC316746
Remote Similarity	0.6084	NPC472243
Remote Similarity	0.6069	NPC31786
Remote Similarity	0.6069	NPC114594
Remote Similarity	0.6067	NPC474176
Remote Similarity	0.6064	NPC194040
Remote Similarity	0.6062	NPC101372
Remote Similarity	0.6062	NPC108847
Remote Similarity	0.6061	NPC281104
Remote Similarity	0.6061	NPC287358
Remote Similarity	0.6059	NPC470579
Remote Similarity	0.6059	NPC478039
Remote Similarity	0.6058	NPC173443
Remote Similarity	0.6054	NPC172170
Remote Similarity	0.6053	NPC149691
Remote Similarity	0.6048	NPC314113
Remote Similarity	0.6045	NPC93653
Remote Similarity	0.604	NPC243355
Remote Similarity	0.604	NPC260818
Remote Similarity	0.6033	NPC9475
Remote Similarity	0.6026	NPC57051
Remote Similarity	0.6026	NPC153053
Remote Similarity	0.6024	NPC315224
Remote Similarity	0.6024	NPC471316
Remote Similarity	0.6014	NPC269023
Remote Similarity	0.6014	NPC99846
Remote Similarity	0.6013	NPC317758
Remote Similarity	0.6012	NPC472241
Remote Similarity	0.6	NPC182131
Remote Similarity	0.6	NPC60679
Remote Similarity	0.6	NPC58827
Remote Similarity	0.6	NPC307437
Remote Similarity	0.6	NPC161827
Remote Similarity	0.6	NPC72473
Remote Similarity	0.5988	NPC242000
Remote Similarity	0.5987	NPC471318
Remote Similarity	0.5974	NPC469574
Remote Similarity	0.5963	NPC150863
Remote Similarity	0.5962	NPC473243
Remote Similarity	0.5959	NPC38262
Remote Similarity	0.5956	NPC191310
Remote Similarity	0.5947	NPC232872
Remote Similarity	0.5942	NPC220893
Remote Similarity	0.5941	NPC314186
Remote Similarity	0.5933	NPC167504
Remote Similarity	0.5931	NPC45613
Remote Similarity	0.5928	NPC476212
Remote Similarity	0.5928	NPC476257
Remote Similarity	0.5928	NPC476206
Remote Similarity	0.5928	NPC476207
Remote Similarity	0.5928	NPC476256
Remote Similarity	0.5928	NPC476129
Remote Similarity	0.5928	NPC259791
Remote Similarity	0.5928	NPC476205
Remote Similarity	0.5926	NPC49184
Remote Similarity	0.5926	NPC282103
Remote Similarity	0.5924	NPC50872
Remote Similarity	0.5924	NPC95412
Remote Similarity	0.5918	NPC313810
Remote Similarity	0.5917	NPC301702
Remote Similarity	0.5912	NPC471652
Remote Similarity	0.5912	NPC89377
Remote Similarity	0.5907	NPC471546
Remote Similarity	0.5906	NPC85493
Remote Similarity	0.5906	NPC472242
Remote Similarity	0.5902	NPC474814
Remote Similarity	0.5902	NPC112336
Remote Similarity	0.5902	NPC83241
Remote Similarity	0.5899	NPC63210
Remote Similarity	0.5899	NPC310403
Remote Similarity	0.5899	NPC243673
Remote Similarity	0.5899	NPC97380
Remote Similarity	0.5899	NPC148468
Remote Similarity	0.5899	NPC263709
Remote Similarity	0.5897	NPC328459
Remote Similarity	0.5897	NPC90522
Remote Similarity	0.5897	NPC108804
Remote Similarity	0.5897	NPC476218
Remote Similarity	0.5895	NPC90415
Remote Similarity	0.5894	NPC79496
Remote Similarity	0.5893	NPC160747
Remote Similarity	0.589	NPC314473
Remote Similarity	0.5889	NPC189116
Remote Similarity	0.5889	NPC292143
Remote Similarity	0.5889	NPC139506
Remote Similarity	0.5886	NPC160493
Remote Similarity	0.5882	NPC475685
Remote Similarity	0.5879	NPC470894
Remote Similarity	0.5876	NPC63370
Remote Similarity	0.5876	NPC36836
Remote Similarity	0.5873	NPC203635
Remote Similarity	0.5871	NPC313345
Remote Similarity	0.5871	NPC313796
Remote Similarity	0.5871	NPC315638
Remote Similarity	0.5871	NPC314855
Remote Similarity	0.5871	NPC45104
Remote Similarity	0.5871	NPC217423

Drug Structure

NPD1340 OpenBabel08211700192D 21 21 0 0 0 0 0 0 0 0999 V2000 -3.4641 -1.0000 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 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 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 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 0.0000 -0.0000 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 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 2 3 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007239
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	315.07
ALogP	1.8541
MLogP	2.34
XLogP	4.522
HDA	4
HBD	0
Rotatable Bonds	12
TPSA	86.69
RO5 Violation	0