NPASS drugs

Drug Information

Drug ID:	NPD4339
Drug Name:
Molecular Formula:	C21H18O5S
Canonical SMILES:	Oc1ccc(c(c1)C)C1(OS(=O)(=O)c2c1cccc2)c1ccc(cc1C)O
Standard InCHI:	InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3
Standard InCHIKey:	OLQIKGSZDTXODA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4339

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	221
0.1-0.2	1385
0.2-0.3	2545
0.3-0.4	9836
0.4-0.5	4613
0.5-0.6	8515
0.6-0.7	3430
0.7-0.8	344
0.8-0.85	1
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	0.8017	NPC11554
Intermediate Similarity	0.7823	NPC95716
Intermediate Similarity	0.776	NPC46940
Intermediate Similarity	0.7698	NPC715
Intermediate Similarity	0.768	NPC322753
Intermediate Similarity	0.7652	NPC120172
Intermediate Similarity	0.7638	NPC107240
Intermediate Similarity	0.7597	NPC299180
Intermediate Similarity	0.7563	NPC32674
Intermediate Similarity	0.7561	NPC271274
Intermediate Similarity	0.7542	NPC26244
Intermediate Similarity	0.7542	NPC274678
Intermediate Similarity	0.7541	NPC327811
Intermediate Similarity	0.7541	NPC254965
Intermediate Similarity	0.754	NPC151537
Intermediate Similarity	0.7537	NPC97578
Intermediate Similarity	0.752	NPC228343
Intermediate Similarity	0.752	NPC254833
Intermediate Similarity	0.752	NPC314187
Intermediate Similarity	0.7519	NPC141001
Intermediate Similarity	0.7519	NPC261973
Intermediate Similarity	0.75	NPC195922
Intermediate Similarity	0.75	NPC471534
Intermediate Similarity	0.75	NPC328504
Intermediate Similarity	0.75	NPC92730
Intermediate Similarity	0.75	NPC249270
Intermediate Similarity	0.7481	NPC176893
Intermediate Similarity	0.7481	NPC113495
Intermediate Similarity	0.748	NPC43525
Intermediate Similarity	0.7479	NPC132271
Intermediate Similarity	0.7479	NPC292730
Intermediate Similarity	0.7479	NPC216520
Intermediate Similarity	0.7479	NPC473388
Intermediate Similarity	0.7479	NPC82664
Intermediate Similarity	0.7462	NPC172219
Intermediate Similarity	0.7462	NPC470760
Intermediate Similarity	0.7462	NPC304510
Intermediate Similarity	0.746	NPC13482
Intermediate Similarity	0.746	NPC141782
Intermediate Similarity	0.7458	NPC76938
Intermediate Similarity	0.7458	NPC151715
Intermediate Similarity	0.7444	NPC475166
Intermediate Similarity	0.7442	NPC246760
Intermediate Similarity	0.7442	NPC84999
Intermediate Similarity	0.7426	NPC9292
Intermediate Similarity	0.7426	NPC145659
Intermediate Similarity	0.7424	NPC99734
Intermediate Similarity	0.7424	NPC69006
Intermediate Similarity	0.7424	NPC103916
Intermediate Similarity	0.7422	NPC123175
Intermediate Similarity	0.7422	NPC321589
Intermediate Similarity	0.7422	NPC471485
Intermediate Similarity	0.7422	NPC322239
Intermediate Similarity	0.7422	NPC176730
Intermediate Similarity	0.7419	NPC470700
Intermediate Similarity	0.7419	NPC302681
Intermediate Similarity	0.7419	NPC39097
Intermediate Similarity	0.7419	NPC109691
Intermediate Similarity	0.7419	NPC118286
Intermediate Similarity	0.7419	NPC39664
Intermediate Similarity	0.7417	NPC225464
Intermediate Similarity	0.7405	NPC469609
Intermediate Similarity	0.7405	NPC48342
Intermediate Similarity	0.7405	NPC164649
Intermediate Similarity	0.7405	NPC471671
Intermediate Similarity	0.7402	NPC4493
Intermediate Similarity	0.7402	NPC165770
Intermediate Similarity	0.7402	NPC225679
Intermediate Similarity	0.7402	NPC260323
Intermediate Similarity	0.7402	NPC176279
Intermediate Similarity	0.7402	NPC476632
Intermediate Similarity	0.7398	NPC241891
Intermediate Similarity	0.7398	NPC30506
Intermediate Similarity	0.7398	NPC323810
Intermediate Similarity	0.7395	NPC32714
Intermediate Similarity	0.7385	NPC471668
Intermediate Similarity	0.7385	NPC115808
Intermediate Similarity	0.7381	NPC202647
Intermediate Similarity	0.7381	NPC58865
Intermediate Similarity	0.7376	NPC476309
Intermediate Similarity	0.7364	NPC268160
Intermediate Similarity	0.7364	NPC120280
Intermediate Similarity	0.736	NPC151477
Intermediate Similarity	0.736	NPC54844
Intermediate Similarity	0.7348	NPC217174
Intermediate Similarity	0.7348	NPC469644
Intermediate Similarity	0.7348	NPC151197
Intermediate Similarity	0.7348	NPC323074
Intermediate Similarity	0.7344	NPC250323
Intermediate Similarity	0.7344	NPC166995
Intermediate Similarity	0.7339	NPC246056
Intermediate Similarity	0.7339	NPC138942
Intermediate Similarity	0.7339	NPC134829
Intermediate Similarity	0.7333	NPC202986
Intermediate Similarity	0.7328	NPC476266
Intermediate Similarity	0.7317	NPC168829
Intermediate Similarity	0.7313	NPC77569
Intermediate Similarity	0.7313	NPC142198
Intermediate Similarity	0.7313	NPC237667
Intermediate Similarity	0.7308	NPC469719
Intermediate Similarity	0.7308	NPC147179
Intermediate Similarity	0.7308	NPC192948
Intermediate Similarity	0.7308	NPC35797
Intermediate Similarity	0.7308	NPC472893
Intermediate Similarity	0.7302	NPC95344
Intermediate Similarity	0.7295	NPC294741
Intermediate Similarity	0.7295	NPC211885
Intermediate Similarity	0.7293	NPC318552
Intermediate Similarity	0.7293	NPC68339
Intermediate Similarity	0.7293	NPC190501
Intermediate Similarity	0.7288	NPC45040
Intermediate Similarity	0.7287	NPC117846
Intermediate Similarity	0.7286	NPC237424
Intermediate Similarity	0.7286	NPC238168
Intermediate Similarity	0.7279	NPC224342
Intermediate Similarity	0.7273	NPC156313
Intermediate Similarity	0.7273	NPC206
Intermediate Similarity	0.7266	NPC471518
Intermediate Similarity	0.7266	NPC471519
Intermediate Similarity	0.7266	NPC77772
Intermediate Similarity	0.7266	NPC224527
Intermediate Similarity	0.7259	NPC71094
Intermediate Similarity	0.7258	NPC288411
Intermediate Similarity	0.7258	NPC471511
Intermediate Similarity	0.7252	NPC308311
Intermediate Similarity	0.7252	NPC137496
Intermediate Similarity	0.7252	NPC308828
Intermediate Similarity	0.7252	NPC474358
Intermediate Similarity	0.7252	NPC257540
Intermediate Similarity	0.7252	NPC477137
Intermediate Similarity	0.7252	NPC154511
Intermediate Similarity	0.7252	NPC38893
Intermediate Similarity	0.7252	NPC474387
Intermediate Similarity	0.7252	NPC247858
Intermediate Similarity	0.7252	NPC219112
Intermediate Similarity	0.7246	NPC476536
Intermediate Similarity	0.7244	NPC33728
Intermediate Similarity	0.7244	NPC19808
Intermediate Similarity	0.7239	NPC21216
Intermediate Similarity	0.7236	NPC40258
Intermediate Similarity	0.7236	NPC91461
Intermediate Similarity	0.7236	NPC100340
Intermediate Similarity	0.7236	NPC7686
Intermediate Similarity	0.7236	NPC51015
Intermediate Similarity	0.7236	NPC143659
Intermediate Similarity	0.7234	NPC469611
Intermediate Similarity	0.7231	NPC12656
Intermediate Similarity	0.7227	NPC94139
Intermediate Similarity	0.7227	NPC147284
Intermediate Similarity	0.7227	NPC210497
Intermediate Similarity	0.7227	NPC306884
Intermediate Similarity	0.7227	NPC162314
Intermediate Similarity	0.7227	NPC3358
Intermediate Similarity	0.7226	NPC124030
Intermediate Similarity	0.7222	NPC320439
Intermediate Similarity	0.7218	NPC93071
Intermediate Similarity	0.7218	NPC42657
Intermediate Similarity	0.7218	NPC121866
Intermediate Similarity	0.7218	NPC126002
Intermediate Similarity	0.7214	NPC254000
Intermediate Similarity	0.7213	NPC51333
Intermediate Similarity	0.7213	NPC132078
Intermediate Similarity	0.7213	NPC78119
Intermediate Similarity	0.7213	NPC216468
Intermediate Similarity	0.7206	NPC53567
Intermediate Similarity	0.7203	NPC192
Intermediate Similarity	0.72	NPC292452
Intermediate Similarity	0.72	NPC239291
Intermediate Similarity	0.72	NPC474839
Intermediate Similarity	0.72	NPC117115
Intermediate Similarity	0.72	NPC99557
Intermediate Similarity	0.72	NPC219286
Intermediate Similarity	0.7197	NPC477136
Intermediate Similarity	0.7197	NPC16030
Intermediate Similarity	0.7188	NPC79793
Intermediate Similarity	0.7188	NPC120982
Intermediate Similarity	0.7188	NPC296683
Intermediate Similarity	0.7188	NPC147634
Intermediate Similarity	0.7188	NPC226401
Intermediate Similarity	0.7188	NPC174096
Intermediate Similarity	0.7185	NPC39029
Intermediate Similarity	0.7183	NPC469610
Intermediate Similarity	0.7177	NPC313030
Intermediate Similarity	0.7177	NPC168303
Intermediate Similarity	0.7177	NPC233827
Intermediate Similarity	0.7177	NPC168393
Intermediate Similarity	0.7177	NPC222522
Intermediate Similarity	0.7177	NPC85479
Intermediate Similarity	0.7177	NPC94351
Intermediate Similarity	0.7177	NPC242342
Intermediate Similarity	0.7177	NPC106396
Intermediate Similarity	0.7177	NPC53051
Intermediate Similarity	0.7177	NPC24404
Intermediate Similarity	0.7177	NPC146798
Intermediate Similarity	0.7177	NPC302219
Intermediate Similarity	0.7177	NPC71002
Intermediate Similarity	0.7177	NPC249828
Intermediate Similarity	0.7176	NPC474486
Intermediate Similarity	0.7174	NPC170485
Intermediate Similarity	0.7167	NPC128062

Drug Structure

NPD4339 OpenBabel08211705262D 29 32 0 0 0 0 0 0 0 0999 V2000 2.3320 2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 2.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 2.2179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 1.6186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 2.9091 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 -1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 2.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1718 1.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 1.2693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 0.4848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 2.9091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8513 -1.4545 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -0.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 -0.1014 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 -0.2997 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 5.6911 3.8788 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 -0.9697 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 19 2 0 0 0 0 6 20 2 0 0 0 0 7 9 1 0 0 0 0 7 15 2 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 27 1 0 0 0 0 21 26 1 0 0 0 0 22 28 1 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DND000093
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	73030
ChEBI
CAS Number

Drug Properties

Molecular Weight	382.09
ALogP	-0.3143
MLogP	3.11
XLogP	3.974
HDA	3
HBD	2
Rotatable Bonds	6
TPSA	92.21
RO5 Violation	0