NPASS drugs

Drug Information

Drug ID:	NPD6262
Drug Name:
Molecular Formula:	C25H28N2O5S
Canonical SMILES:	OC(=O)COc1cccc(c1)CN(S(=O)(=O)c1cccnc1)Cc1ccc(cc1)C(C)(C)C
Standard InCHI:	InChI=1S/C25H28N2O5S/c1-25(2,3)21-11-9-19(10-12-21)16-27(33(30,31)23-8-5-13-26-15-23)17-20-6-4-7-22(14-20)32-18-24(28)29/h4-15H,16-18H2,1-3H3,(H,28,29)
Standard InCHIKey:	WOHRHWDYFNWPNG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6262

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	249
0.1-0.2	1521
0.2-0.3	7561
0.3-0.4	5364
0.4-0.5	12224
0.5-0.6	3285
0.6-0.7	647
0.7-0.8	39
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	0.7537	NPC195268
Intermediate Similarity	0.7537	NPC133140
Intermediate Similarity	0.733	NPC289786
Intermediate Similarity	0.7302	NPC290689
Intermediate Similarity	0.7238	NPC476578
Intermediate Similarity	0.7238	NPC476582
Intermediate Similarity	0.7238	NPC4071
Intermediate Similarity	0.7204	NPC477019
Intermediate Similarity	0.7156	NPC251160
Intermediate Similarity	0.7156	NPC112206
Intermediate Similarity	0.7156	NPC202605
Intermediate Similarity	0.715	NPC36229
Intermediate Similarity	0.715	NPC16452
Intermediate Similarity	0.715	NPC476581
Intermediate Similarity	0.7149	NPC473822
Intermediate Similarity	0.7118	NPC255800
Intermediate Similarity	0.7118	NPC96584
Intermediate Similarity	0.7106	NPC475533
Intermediate Similarity	0.7098	NPC122463
Intermediate Similarity	0.7095	NPC473053
Intermediate Similarity	0.7083	NPC313189
Intermediate Similarity	0.7076	NPC324619
Intermediate Similarity	0.7076	NPC475315
Intermediate Similarity	0.7074	NPC471004
Intermediate Similarity	0.707	NPC264166
Intermediate Similarity	0.707	NPC47059
Intermediate Similarity	0.707	NPC118832
Intermediate Similarity	0.707	NPC165349
Intermediate Similarity	0.707	NPC329708
Intermediate Similarity	0.707	NPC274291
Intermediate Similarity	0.7045	NPC236668
Intermediate Similarity	0.7042	NPC234197
Intermediate Similarity	0.7014	NPC146976
Intermediate Similarity	0.701	NPC470474
Intermediate Similarity	0.7009	NPC31930
Intermediate Similarity	0.7005	NPC193238
Intermediate Similarity	0.7	NPC53069
Intermediate Similarity	0.7	NPC296482
Intermediate Similarity	0.7	NPC202768
Remote Similarity	0.6971	NPC475301
Remote Similarity	0.6971	NPC326930
Remote Similarity	0.6968	NPC266931
Remote Similarity	0.6961	NPC168486
Remote Similarity	0.6961	NPC222592
Remote Similarity	0.6957	NPC201508
Remote Similarity	0.6942	NPC13603
Remote Similarity	0.6939	NPC328928
Remote Similarity	0.6931	NPC312872
Remote Similarity	0.6927	NPC135549
Remote Similarity	0.692	NPC148896
Remote Similarity	0.692	NPC204446
Remote Similarity	0.692	NPC180668
Remote Similarity	0.692	NPC471013
Remote Similarity	0.6919	NPC307963
Remote Similarity	0.6909	NPC188420
Remote Similarity	0.6901	NPC85879
Remote Similarity	0.6901	NPC53255
Remote Similarity	0.6892	NPC271215
Remote Similarity	0.6892	NPC149471
Remote Similarity	0.6892	NPC476287
Remote Similarity	0.6884	NPC477975
Remote Similarity	0.6878	NPC208284
Remote Similarity	0.6875	NPC10904
Remote Similarity	0.6869	NPC177404
Remote Similarity	0.6866	NPC475774
Remote Similarity	0.6861	NPC228331
Remote Similarity	0.6861	NPC319128
Remote Similarity	0.686	NPC471015
Remote Similarity	0.6857	NPC473833
Remote Similarity	0.6856	NPC148860
Remote Similarity	0.6847	NPC171409
Remote Similarity	0.6847	NPC96405
Remote Similarity	0.6844	NPC314270
Remote Similarity	0.6844	NPC197141
Remote Similarity	0.684	NPC103230
Remote Similarity	0.6837	NPC287437
Remote Similarity	0.6835	NPC289086
Remote Similarity	0.6833	NPC470020
Remote Similarity	0.683	NPC477910
Remote Similarity	0.6828	NPC477912
Remote Similarity	0.6818	NPC82548
Remote Similarity	0.6818	NPC63041
Remote Similarity	0.6806	NPC470279
Remote Similarity	0.6802	NPC471978
Remote Similarity	0.68	NPC471178
Remote Similarity	0.6798	NPC118121
Remote Similarity	0.6798	NPC477911
Remote Similarity	0.6791	NPC127085
Remote Similarity	0.6787	NPC48042
Remote Similarity	0.6787	NPC304179
Remote Similarity	0.6787	NPC471979
Remote Similarity	0.6787	NPC472550
Remote Similarity	0.6786	NPC235076
Remote Similarity	0.6784	NPC124542
Remote Similarity	0.6784	NPC471177
Remote Similarity	0.6784	NPC174049
Remote Similarity	0.6784	NPC59779
Remote Similarity	0.6777	NPC76748
Remote Similarity	0.6776	NPC251090
Remote Similarity	0.6773	NPC475835
Remote Similarity	0.6771	NPC292517
Remote Similarity	0.677	NPC23614
Remote Similarity	0.677	NPC100079
Remote Similarity	0.6758	NPC210256
Remote Similarity	0.6756	NPC477909
Remote Similarity	0.6756	NPC477907
Remote Similarity	0.6756	NPC30570
Remote Similarity	0.6756	NPC42678
Remote Similarity	0.675	NPC473057
Remote Similarity	0.6745	NPC92111
Remote Similarity	0.6741	NPC316181
Remote Similarity	0.6741	NPC74562
Remote Similarity	0.6741	NPC151781
Remote Similarity	0.673	NPC296527
Remote Similarity	0.6728	NPC176538
Remote Similarity	0.6727	NPC323345
Remote Similarity	0.6727	NPC470164
Remote Similarity	0.6726	NPC206343
Remote Similarity	0.6726	NPC6981
Remote Similarity	0.6726	NPC162812
Remote Similarity	0.6726	NPC477908
Remote Similarity	0.6725	NPC210434
Remote Similarity	0.6719	NPC471323
Remote Similarity	0.6717	NPC26850
Remote Similarity	0.6714	NPC204385
Remote Similarity	0.6698	NPC134079
Remote Similarity	0.6696	NPC294579
Remote Similarity	0.6696	NPC472098
Remote Similarity	0.6696	NPC472553
Remote Similarity	0.6696	NPC62367
Remote Similarity	0.6696	NPC144779
Remote Similarity	0.6695	NPC24019
Remote Similarity	0.6683	NPC206201
Remote Similarity	0.6682	NPC206251
Remote Similarity	0.6682	NPC74382
Remote Similarity	0.6682	NPC285558
Remote Similarity	0.6681	NPC470306
Remote Similarity	0.6667	NPC216428
Remote Similarity	0.6667	NPC267928
Remote Similarity	0.6667	NPC84815
Remote Similarity	0.6667	NPC46451
Remote Similarity	0.6667	NPC301368
Remote Similarity	0.6667	NPC472555
Remote Similarity	0.6667	NPC224928
Remote Similarity	0.6667	NPC328154
Remote Similarity	0.6653	NPC99891
Remote Similarity	0.6652	NPC475408
Remote Similarity	0.6652	NPC127720
Remote Similarity	0.6652	NPC471014
Remote Similarity	0.6652	NPC472111
Remote Similarity	0.6652	NPC127026
Remote Similarity	0.6652	NPC471016
Remote Similarity	0.6638	NPC244839
Remote Similarity	0.6638	NPC319880
Remote Similarity	0.6638	NPC320324
Remote Similarity	0.6638	NPC128115
Remote Similarity	0.6637	NPC472752
Remote Similarity	0.6636	NPC141915
Remote Similarity	0.6636	NPC280964
Remote Similarity	0.6636	NPC114335
Remote Similarity	0.6635	NPC471997
Remote Similarity	0.6624	NPC38959
Remote Similarity	0.6624	NPC327904
Remote Similarity	0.6623	NPC471980
Remote Similarity	0.6623	NPC173080
Remote Similarity	0.662	NPC3715
Remote Similarity	0.6618	NPC283152
Remote Similarity	0.661	NPC22481
Remote Similarity	0.661	NPC237702
Remote Similarity	0.6609	NPC475601
Remote Similarity	0.6609	NPC146824
Remote Similarity	0.6609	NPC60621
Remote Similarity	0.6605	NPC79293
Remote Similarity	0.6605	NPC279401
Remote Similarity	0.6604	NPC66083
Remote Similarity	0.6596	NPC292416
Remote Similarity	0.6596	NPC150698
Remote Similarity	0.6596	NPC473689
Remote Similarity	0.6596	NPC96801
Remote Similarity	0.6592	NPC287208
Remote Similarity	0.6585	NPC121658
Remote Similarity	0.6585	NPC14651
Remote Similarity	0.6584	NPC97367
Remote Similarity	0.6582	NPC475406
Remote Similarity	0.6581	NPC475362
Remote Similarity	0.6575	NPC315957
Remote Similarity	0.6574	NPC146724
Remote Similarity	0.657	NPC472434
Remote Similarity	0.6566	NPC26872
Remote Similarity	0.6565	NPC54066
Remote Similarity	0.6564	NPC4421
Remote Similarity	0.6562	NPC174758
Remote Similarity	0.6562	NPC174672
Remote Similarity	0.6561	NPC476138
Remote Similarity	0.6561	NPC245816
Remote Similarity	0.6559	NPC472435
Remote Similarity	0.6559	NPC478045
Remote Similarity	0.6555	NPC108342
Remote Similarity	0.6553	NPC278525
Remote Similarity	0.6553	NPC469792

Drug Structure

NPD6262 OpenBabel08211709092D 34 36 0 0 0 0 0 0 0 0999 V2000 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 2.5981 1.5000 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 3.4641 1.0000 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 -3.0000 -0.0000 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 0.8660 1.5000 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 5.5000 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 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 -3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 5.5000 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 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 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 -5.1962 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 13 1 0 0 0 0 6 20 1 0 0 0 0 7 22 2 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 26 2 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 23 2 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 18 24 1 0 0 0 0 18 32 1 0 0 0 0 21 25 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 27 33 1 0 0 0 0 29 34 1 0 0 0 0 30 33 2 0 0 0 0 31 33 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000505
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9890801
ChEBI
CAS Number

Drug Properties

Molecular Weight	468.17
ALogP	0.0472
MLogP	3.33
XLogP	6.24
HDA	6
HBD	1
Rotatable Bonds	14
TPSA	105.18
RO5 Violation	1