NPASS drugs

Drug Information

Drug ID:	NPD6694
Drug Name:
Molecular Formula:	C26H42N4O5S2
Canonical SMILES:	OC(=N[C@H]1C[C@@H]2C([C@]1(CC2)CS(=O)(=O)N1CCN(CC1)c1ccccc1C)(C)C)[C@H](CCS(=O)(=O)C)N
Standard InCHI:	InChI=1S/C26H42N4O5S2/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31)/t20-,21+,23+,26-/m1/s1
Standard InCHIKey:	MWIASLNTAGRGGA-ZJPWWDJASA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6694

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	212
0.1-0.2	1421
0.2-0.3	12197
0.3-0.4	12021
0.4-0.5	3267
0.5-0.6	1633
0.6-0.7	139
0.7-0.8	0
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
Remote Similarity	0.6909	NPC311330
Remote Similarity	0.6782	NPC68650
Remote Similarity	0.6726	NPC264589
Remote Similarity	0.6667	NPC243162
Remote Similarity	0.6667	NPC264580
Remote Similarity	0.6607	NPC472103
Remote Similarity	0.6604	NPC478079
Remote Similarity	0.6588	NPC212799
Remote Similarity	0.6571	NPC104345
Remote Similarity	0.657	NPC475763
Remote Similarity	0.6538	NPC475915
Remote Similarity	0.6485	NPC31385
Remote Similarity	0.6485	NPC110602
Remote Similarity	0.6485	NPC75726
Remote Similarity	0.6474	NPC206592
Remote Similarity	0.6436	NPC307396
Remote Similarity	0.6429	NPC313673
Remote Similarity	0.6398	NPC476950
Remote Similarity	0.6387	NPC192209
Remote Similarity	0.6383	NPC472294
Remote Similarity	0.6378	NPC248454
Remote Similarity	0.6353	NPC478040
Remote Similarity	0.6331	NPC186284
Remote Similarity	0.6331	NPC22082
Remote Similarity	0.6322	NPC37548
Remote Similarity	0.6307	NPC478076
Remote Similarity	0.6282	NPC313449
Remote Similarity	0.6279	NPC470824
Remote Similarity	0.6272	NPC130251
Remote Similarity	0.627	NPC475097
Remote Similarity	0.6264	NPC109787
Remote Similarity	0.6264	NPC160105
Remote Similarity	0.6243	NPC469735
Remote Similarity	0.6243	NPC472100
Remote Similarity	0.6243	NPC163055
Remote Similarity	0.6242	NPC476687
Remote Similarity	0.6242	NPC476685
Remote Similarity	0.6242	NPC476689
Remote Similarity	0.6236	NPC285469
Remote Similarity	0.6235	NPC252794
Remote Similarity	0.623	NPC469462
Remote Similarity	0.6222	NPC472102
Remote Similarity	0.6222	NPC309531
Remote Similarity	0.6207	NPC469740
Remote Similarity	0.6201	NPC222029
Remote Similarity	0.6196	NPC145754
Remote Similarity	0.6193	NPC33421
Remote Similarity	0.618	NPC470507
Remote Similarity	0.618	NPC38736
Remote Similarity	0.6175	NPC98187
Remote Similarity	0.6167	NPC221786
Remote Similarity	0.6167	NPC475990
Remote Similarity	0.6167	NPC474880
Remote Similarity	0.6167	NPC276085
Remote Similarity	0.6167	NPC36495
Remote Similarity	0.6158	NPC216713
Remote Similarity	0.6154	NPC325252
Remote Similarity	0.6145	NPC477157
Remote Similarity	0.6145	NPC53044
Remote Similarity	0.6145	NPC477156
Remote Similarity	0.6141	NPC317430
Remote Similarity	0.6136	NPC318086
Remote Similarity	0.6136	NPC187951
Remote Similarity	0.6129	NPC296163
Remote Similarity	0.6129	NPC97525
Remote Similarity	0.6129	NPC314603
Remote Similarity	0.6129	NPC472123
Remote Similarity	0.6127	NPC477977
Remote Similarity	0.6121	NPC300315
Remote Similarity	0.6114	NPC254798
Remote Similarity	0.6108	NPC280548
Remote Similarity	0.6105	NPC2949
Remote Similarity	0.6103	NPC276430
Remote Similarity	0.6099	NPC16667
Remote Similarity	0.6099	NPC85651
Remote Similarity	0.6099	NPC472121
Remote Similarity	0.6095	NPC198988
Remote Similarity	0.6092	NPC116519
Remote Similarity	0.6092	NPC242556
Remote Similarity	0.6091	NPC294693
Remote Similarity	0.609	NPC470550
Remote Similarity	0.609	NPC205652
Remote Similarity	0.6087	NPC474561
Remote Similarity	0.6087	NPC49954
Remote Similarity	0.6082	NPC213629
Remote Similarity	0.6073	NPC472109
Remote Similarity	0.6073	NPC472110
Remote Similarity	0.6073	NPC19679
Remote Similarity	0.6071	NPC184437
Remote Similarity	0.6069	NPC63157
Remote Similarity	0.6069	NPC473868
Remote Similarity	0.6066	NPC189116
Remote Similarity	0.6066	NPC472587
Remote Similarity	0.6066	NPC476118
Remote Similarity	0.6064	NPC476441
Remote Similarity	0.6062	NPC94752
Remote Similarity	0.6057	NPC470440
Remote Similarity	0.6053	NPC198339
Remote Similarity	0.6051	NPC128582
Remote Similarity	0.6049	NPC470491
Remote Similarity	0.6047	NPC470301
Remote Similarity	0.6047	NPC88097
Remote Similarity	0.6047	NPC468984
Remote Similarity	0.6047	NPC104483
Remote Similarity	0.6047	NPC301760
Remote Similarity	0.6044	NPC229173
Remote Similarity	0.6042	NPC165201
Remote Similarity	0.604	NPC291610
Remote Similarity	0.6034	NPC25008
Remote Similarity	0.6034	NPC469786
Remote Similarity	0.6034	NPC20144
Remote Similarity	0.6034	NPC259644
Remote Similarity	0.6034	NPC469763
Remote Similarity	0.6034	NPC469760
Remote Similarity	0.6034	NPC469765
Remote Similarity	0.6034	NPC73952
Remote Similarity	0.6026	NPC187036
Remote Similarity	0.6024	NPC9856
Remote Similarity	0.6023	NPC13470
Remote Similarity	0.6022	NPC211525
Remote Similarity	0.6022	NPC129721
Remote Similarity	0.6022	NPC474897
Remote Similarity	0.6022	NPC153694
Remote Similarity	0.6022	NPC469897
Remote Similarity	0.6013	NPC302790
Remote Similarity	0.6012	NPC59084
Remote Similarity	0.6011	NPC469741
Remote Similarity	0.6011	NPC154602
Remote Similarity	0.6011	NPC99632
Remote Similarity	0.6011	NPC66936
Remote Similarity	0.6011	NPC282339
Remote Similarity	0.6	NPC75540
Remote Similarity	0.6	NPC471123
Remote Similarity	0.6	NPC211572
Remote Similarity	0.6	NPC133261
Remote Similarity	0.6	NPC212376
Remote Similarity	0.6	NPC70922
Remote Similarity	0.6	NPC80597
Remote Similarity	0.6	NPC207726
Remote Similarity	0.599	NPC472108
Remote Similarity	0.599	NPC139291
Remote Similarity	0.5989	NPC97380
Remote Similarity	0.5989	NPC148468
Remote Similarity	0.5989	NPC243673
Remote Similarity	0.5989	NPC63210
Remote Similarity	0.5989	NPC471957
Remote Similarity	0.5989	NPC67056
Remote Similarity	0.5989	NPC263709
Remote Similarity	0.5989	NPC310403
Remote Similarity	0.5978	NPC21174
Remote Similarity	0.5978	NPC470823
Remote Similarity	0.5978	NPC271797
Remote Similarity	0.5978	NPC328270
Remote Similarity	0.5977	NPC469537
Remote Similarity	0.5977	NPC322878
Remote Similarity	0.5976	NPC313352
Remote Similarity	0.5975	NPC254088
Remote Similarity	0.5969	NPC91179
Remote Similarity	0.5968	NPC201700
Remote Similarity	0.5967	NPC184476
Remote Similarity	0.5966	NPC314372
Remote Similarity	0.5966	NPC204141
Remote Similarity	0.5965	NPC89489
Remote Similarity	0.5959	NPC228835
Remote Similarity	0.5957	NPC242269
Remote Similarity	0.5957	NPC476425
Remote Similarity	0.5956	NPC255229
Remote Similarity	0.5956	NPC477158
Remote Similarity	0.5956	NPC81229
Remote Similarity	0.5955	NPC124005
Remote Similarity	0.5954	NPC316202
Remote Similarity	0.5949	NPC119700
Remote Similarity	0.5947	NPC68354
Remote Similarity	0.5946	NPC470069
Remote Similarity	0.5946	NPC52059
Remote Similarity	0.5938	NPC302191
Remote Similarity	0.5936	NPC472118
Remote Similarity	0.5936	NPC194411
Remote Similarity	0.5934	NPC299594
Remote Similarity	0.5934	NPC469762
Remote Similarity	0.5928	NPC314431
Remote Similarity	0.5928	NPC280290
Remote Similarity	0.5926	NPC189812
Remote Similarity	0.5926	NPC469938
Remote Similarity	0.5926	NPC329688
Remote Similarity	0.5924	NPC282231
Remote Similarity	0.5922	NPC105818
Remote Similarity	0.5922	NPC24678
Remote Similarity	0.592	NPC265576
Remote Similarity	0.5916	NPC219336
Remote Similarity	0.5914	NPC109447
Remote Similarity	0.5912	NPC473297
Remote Similarity	0.5912	NPC471458
Remote Similarity	0.5904	NPC158129
Remote Similarity	0.5904	NPC6982
Remote Similarity	0.5904	NPC355
Remote Similarity	0.5902	NPC469461
Remote Similarity	0.5902	NPC193410
Remote Similarity	0.5902	NPC154478
Remote Similarity	0.5902	NPC56765

Drug Structure

NPD6694 OpenBabel08211710072D 40 43 0 0 1 0 0 0 0 0999 V2000 0.4404 -4.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8594 1.1326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 0.3235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9240 -5.8063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 -4.9496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9242 -5.7878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9560 -4.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 2.5461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -0.8545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 1.7371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 -2.3243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 -3.1626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5041 -1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9867 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 2.3217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 -0.0718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 -4.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 2.2371 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4667 -0.8545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9561 -4.0561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 1.6671 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9600 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8648 1.2371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9138 0.9281 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9600 -1.7090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 0.8545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4722 -3.1810 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 -1.4308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 -1.0397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 0.3194 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 0.0203 -0.5557 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9467 -1.7090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 -2.5635 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4400 0.8545 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 19 2 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 10 16 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 30 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 23 1 0 0 0 0 18 37 1 0 0 0 0 19 22 1 0 0 0 0 20 9 1 1 0 0 0 20 25 1 0 0 0 0 21 10 1 6 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 29 1 0 0 0 0 23 26 1 1 0 0 0 23 28 1 0 0 0 0 24 28 2 3 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 26 18 1 6 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 30 37 1 0 0 0 0 31 40 1 0 0 0 0 32 36 2 0 0 0 0 33 36 2 0 0 0 0 34 37 2 0 0 0 0 35 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014075
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9872389
ChEBI
CAS Number

Drug Properties

Molecular Weight	554.26
ALogP	-1.1618
MLogP	3.11
XLogP	3.856
HDA	9
HBD	2
Rotatable Bonds	15
TPSA	150.13
RO5 Violation	0