NPASS drugs

Drug Information

Drug ID:	NPD5829
Drug Name:	Nebentan
Molecular Formula:	C24H21N5O5S
Canonical SMILES:	COc1nc(nc(c1Oc1ccccc1OC)NS(=O)(=O)/C=C/c1ccccc1)c1ncccn1
Standard InCHI:	InChI=1S/C24H21N5O5S/c1-32-18-11-6-7-12-19(18)34-20-21(29-35(30,31)16-13-17-9-4-3-5-10-17)27-23(28-24(20)33-2)22-25-14-8-15-26-22/h3-16H,1-2H3,(H,27,28,29)/b16-13+
Standard InCHIKey:	LONWRQOYFPYMQD-DTQAZKPQSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5829

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	533
0.1-0.2	6217
0.2-0.3	7048
0.3-0.4	10341
0.4-0.5	5684
0.5-0.6	948
0.6-0.7	117
0.7-0.8	2
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	0.7102	NPC56271
Intermediate Similarity	0.7076	NPC160666
Remote Similarity	0.6996	NPC316756
Remote Similarity	0.6932	NPC150447
Remote Similarity	0.6795	NPC308906
Remote Similarity	0.6787	NPC472031
Remote Similarity	0.6787	NPC472066
Remote Similarity	0.6787	NPC472067
Remote Similarity	0.6762	NPC30540
Remote Similarity	0.6728	NPC20249
Remote Similarity	0.6721	NPC477805
Remote Similarity	0.6721	NPC477796
Remote Similarity	0.6721	NPC477806
Remote Similarity	0.6721	NPC477795
Remote Similarity	0.6653	NPC250178
Remote Similarity	0.664	NPC472068
Remote Similarity	0.6639	NPC314954
Remote Similarity	0.6612	NPC115595
Remote Similarity	0.6595	NPC290689
Remote Similarity	0.6578	NPC267928
Remote Similarity	0.6567	NPC242923
Remote Similarity	0.6564	NPC19872
Remote Similarity	0.6538	NPC471603
Remote Similarity	0.6518	NPC226202
Remote Similarity	0.649	NPC101543
Remote Similarity	0.649	NPC469554
Remote Similarity	0.6466	NPC471614
Remote Similarity	0.645	NPC476581
Remote Similarity	0.645	NPC36229
Remote Similarity	0.645	NPC16452
Remote Similarity	0.6438	NPC161887
Remote Similarity	0.64	NPC133140
Remote Similarity	0.64	NPC195268
Remote Similarity	0.6383	NPC167860
Remote Similarity	0.6383	NPC123976
Remote Similarity	0.6376	NPC4071
Remote Similarity	0.6376	NPC476578
Remote Similarity	0.6376	NPC476582
Remote Similarity	0.6371	NPC162530
Remote Similarity	0.6368	NPC287208
Remote Similarity	0.6336	NPC245816
Remote Similarity	0.6336	NPC476138
Remote Similarity	0.6331	NPC141053
Remote Similarity	0.6329	NPC26679
Remote Similarity	0.6327	NPC187145
Remote Similarity	0.6327	NPC107160
Remote Similarity	0.6322	NPC17305
Remote Similarity	0.632	NPC31930
Remote Similarity	0.6303	NPC476287
Remote Similarity	0.6296	NPC476518
Remote Similarity	0.6292	NPC12100
Remote Similarity	0.629	NPC266551
Remote Similarity	0.629	NPC118776
Remote Similarity	0.629	NPC219963
Remote Similarity	0.6271	NPC185782
Remote Similarity	0.627	NPC130570
Remote Similarity	0.6267	NPC14651
Remote Similarity	0.6267	NPC121658
Remote Similarity	0.6261	NPC202768
Remote Similarity	0.6261	NPC202605
Remote Similarity	0.6261	NPC112206
Remote Similarity	0.6261	NPC53069
Remote Similarity	0.6261	NPC296482
Remote Similarity	0.625	NPC21461
Remote Similarity	0.624	NPC193267
Remote Similarity	0.624	NPC213530
Remote Similarity	0.6222	NPC74382
Remote Similarity	0.6222	NPC206251
Remote Similarity	0.6215	NPC295228
Remote Similarity	0.6195	NPC472289
Remote Similarity	0.6186	NPC313189
Remote Similarity	0.6185	NPC201508
Remote Similarity	0.618	NPC470586
Remote Similarity	0.6176	NPC113369
Remote Similarity	0.6172	NPC472434
Remote Similarity	0.6167	NPC134079
Remote Similarity	0.6164	NPC111624
Remote Similarity	0.6161	NPC284559
Remote Similarity	0.6157	NPC84853
Remote Similarity	0.6157	NPC473513
Remote Similarity	0.6154	NPC132631
Remote Similarity	0.6154	NPC103687
Remote Similarity	0.6139	NPC26543
Remote Similarity	0.6135	NPC180504
Remote Similarity	0.6125	NPC171409
Remote Similarity	0.6125	NPC96405
Remote Similarity	0.6123	NPC224327
Remote Similarity	0.6123	NPC110741
Remote Similarity	0.6116	NPC470799
Remote Similarity	0.6116	NPC8022
Remote Similarity	0.6111	NPC232727
Remote Similarity	0.6102	NPC285558
Remote Similarity	0.6098	NPC216612
Remote Similarity	0.6094	NPC187558
Remote Similarity	0.6077	NPC51854
Remote Similarity	0.6074	NPC50511
Remote Similarity	0.6071	NPC144114
Remote Similarity	0.6071	NPC255800
Remote Similarity	0.6071	NPC96584
Remote Similarity	0.6068	NPC121772
Remote Similarity	0.6068	NPC477019
Remote Similarity	0.6066	NPC473822
Remote Similarity	0.6066	NPC467439
Remote Similarity	0.6066	NPC173080
Remote Similarity	0.6061	NPC280638
Remote Similarity	0.6059	NPC475774
Remote Similarity	0.605	NPC135549
Remote Similarity	0.6049	NPC288349
Remote Similarity	0.6046	NPC472435
Remote Similarity	0.6043	NPC469308
Remote Similarity	0.6038	NPC9729
Remote Similarity	0.6031	NPC39092
Remote Similarity	0.6026	NPC287437
Remote Similarity	0.6023	NPC53534
Remote Similarity	0.6017	NPC289786
Remote Similarity	0.6	NPC315957
Remote Similarity	0.6	NPC470474
Remote Similarity	0.6	NPC197141
Remote Similarity	0.6	NPC176538
Remote Similarity	0.5991	NPC312872
Remote Similarity	0.5984	NPC24802
Remote Similarity	0.5983	NPC230805
Remote Similarity	0.5982	NPC472168
Remote Similarity	0.5977	NPC472436
Remote Similarity	0.5973	NPC258773
Remote Similarity	0.5966	NPC473053
Remote Similarity	0.5955	NPC1527
Remote Similarity	0.5948	NPC152620
Remote Similarity	0.5946	NPC208060
Remote Similarity	0.5941	NPC323345
Remote Similarity	0.5941	NPC470164
Remote Similarity	0.5936	NPC471178
Remote Similarity	0.5934	NPC174758
Remote Similarity	0.5934	NPC174672
Remote Similarity	0.5932	NPC234197
Remote Similarity	0.5929	NPC477891
Remote Similarity	0.5928	NPC164664
Remote Similarity	0.5926	NPC251160
Remote Similarity	0.592	NPC35761
Remote Similarity	0.5919	NPC317054
Remote Similarity	0.5917	NPC177404
Remote Similarity	0.5917	NPC59779
Remote Similarity	0.5917	NPC124542
Remote Similarity	0.5917	NPC471177
Remote Similarity	0.5913	NPC315822
Remote Similarity	0.5911	NPC292958
Remote Similarity	0.5911	NPC136924
Remote Similarity	0.5911	NPC17565
Remote Similarity	0.5902	NPC266931
Remote Similarity	0.5902	NPC236668
Remote Similarity	0.5901	NPC105758
Remote Similarity	0.5901	NPC476688
Remote Similarity	0.5901	NPC476686
Remote Similarity	0.59	NPC118832
Remote Similarity	0.59	NPC274291
Remote Similarity	0.59	NPC329708
Remote Similarity	0.59	NPC264166
Remote Similarity	0.59	NPC165349
Remote Similarity	0.59	NPC47059
Remote Similarity	0.59	NPC470500
Remote Similarity	0.5895	NPC204385
Remote Similarity	0.5893	NPC473432
Remote Similarity	0.5892	NPC477111
Remote Similarity	0.5892	NPC308392
Remote Similarity	0.589	NPC18487
Remote Similarity	0.589	NPC97367
Remote Similarity	0.5885	NPC316224
Remote Similarity	0.5885	NPC222592
Remote Similarity	0.5885	NPC168486
Remote Similarity	0.5882	NPC278874
Remote Similarity	0.588	NPC198673
Remote Similarity	0.588	NPC65277
Remote Similarity	0.5878	NPC146976
Remote Similarity	0.5878	NPC235076
Remote Similarity	0.5877	NPC284678
Remote Similarity	0.5873	NPC110151
Remote Similarity	0.587	NPC23614
Remote Similarity	0.587	NPC100079
Remote Similarity	0.5869	NPC99891
Remote Similarity	0.5863	NPC310118
Remote Similarity	0.5853	NPC26850
Remote Similarity	0.585	NPC237978
Remote Similarity	0.5847	NPC127085
Remote Similarity	0.5847	NPC168911
Remote Similarity	0.5846	NPC171393
Remote Similarity	0.5846	NPC295452
Remote Similarity	0.5844	NPC188420
Remote Similarity	0.5844	NPC5145
Remote Similarity	0.584	NPC46970
Remote Similarity	0.5837	NPC149471
Remote Similarity	0.5837	NPC271215
Remote Similarity	0.5836	NPC41982
Remote Similarity	0.5826	NPC82548
Remote Similarity	0.5821	NPC258048
Remote Similarity	0.5817	NPC322482
Remote Similarity	0.5806	NPC314270
Remote Similarity	0.5804	NPC260434
Remote Similarity	0.5799	NPC25899
Remote Similarity	0.5795	NPC270515
Remote Similarity	0.5789	NPC274982

Drug Structure

NPD5829 OpenBabel08211708292D 36 39 0 0 0 0 0 0 0 0999 V2000 4.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 2.5981 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 -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 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 5.1962 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 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 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 1.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 4.3301 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 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 0.0000 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 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 4.3301 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 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 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 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 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 33 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 10 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 25 1 0 0 0 0 15 26 2 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 20 34 1 0 0 0 0 21 27 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 28 2 0 0 0 0 24 33 1 0 0 0 0 29 35 1 0 0 0 0 29 36 1 0 0 0 0 30 35 2 0 0 0 0 31 35 2 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	491.13
ALogP	-1.2474
MLogP	2.89
XLogP	5.739
HDA	7
HBD	1
Rotatable Bonds	11
TPSA	133.8
RO5 Violation	1