NPASS drugs

Drug Information

Drug ID:	NPD6463
Drug Name:
Molecular Formula:	C26H23ClN6OS2
Canonical SMILES:	COc1ccc(cc1)NC(=S)N1CCc2c(C1)sc1c2C(=NCc2n1c(C)nn2)c1ccccc1Cl
Standard InCHI:	InChI=1S/C26H23ClN6OS2/c1-15-30-31-22-13-28-24(18-5-3-4-6-20(18)27)23-19-11-12-32(14-21(19)36-25(23)33(15)22)26(35)29-16-7-9-17(34-2)10-8-16/h3-10H,11-14H2,1-2H3,(H,29,35)
Standard InCHIKey:	WBGAFGNZNGJVNW-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6463

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	750
0.1-0.2	9305
0.2-0.3	4804
0.3-0.4	11809
0.4-0.5	3168
0.5-0.6	1012
0.6-0.7	41
0.7-0.8	1
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	0.7284	NPC315822
Remote Similarity	0.6902	NPC39092
Remote Similarity	0.6693	NPC471614
Remote Similarity	0.6567	NPC471593
Remote Similarity	0.6527	NPC228206
Remote Similarity	0.6466	NPC56271
Remote Similarity	0.6408	NPC476465
Remote Similarity	0.6378	NPC130570
Remote Similarity	0.6328	NPC153467
Remote Similarity	0.6304	NPC187145
Remote Similarity	0.6293	NPC160666
Remote Similarity	0.6265	NPC242923
Remote Similarity	0.6255	NPC329793
Remote Similarity	0.6245	NPC223427
Remote Similarity	0.624	NPC471603
Remote Similarity	0.6189	NPC176538
Remote Similarity	0.6183	NPC280638
Remote Similarity	0.618	NPC316756
Remote Similarity	0.6178	NPC157931
Remote Similarity	0.6154	NPC222592
Remote Similarity	0.6154	NPC168486
Remote Similarity	0.6135	NPC208284
Remote Similarity	0.6122	NPC329747
Remote Similarity	0.6111	NPC94157
Remote Similarity	0.6102	NPC176127
Remote Similarity	0.6096	NPC471304
Remote Similarity	0.6094	NPC308906
Remote Similarity	0.6092	NPC314954
Remote Similarity	0.6089	NPC285558
Remote Similarity	0.6061	NPC180504
Remote Similarity	0.6058	NPC92111
Remote Similarity	0.6057	NPC19872
Remote Similarity	0.6054	NPC257851
Remote Similarity	0.6032	NPC167860
Remote Similarity	0.6032	NPC123976
Remote Similarity	0.6029	NPC150447
Remote Similarity	0.6024	NPC478074
Remote Similarity	0.6024	NPC469592
Remote Similarity	0.6024	NPC471080
Remote Similarity	0.6017	NPC76748
Remote Similarity	0.6008	NPC115595
Remote Similarity	0.6	NPC472111
Remote Similarity	0.5991	NPC26850
Remote Similarity	0.5984	NPC472098
Remote Similarity	0.5975	NPC296527
Remote Similarity	0.597	NPC471762
Remote Similarity	0.597	NPC30540
Remote Similarity	0.597	NPC66777
Remote Similarity	0.5969	NPC250178
Remote Similarity	0.5968	NPC469308
Remote Similarity	0.5968	NPC232727
Remote Similarity	0.5962	NPC280272
Remote Similarity	0.5952	NPC82548
Remote Similarity	0.595	NPC41982
Remote Similarity	0.5949	NPC472066
Remote Similarity	0.5949	NPC472031
Remote Similarity	0.5949	NPC472067
Remote Similarity	0.5946	NPC132642
Remote Similarity	0.5946	NPC472099
Remote Similarity	0.5943	NPC307963
Remote Similarity	0.5938	NPC470549
Remote Similarity	0.593	NPC469594
Remote Similarity	0.593	NPC96321
Remote Similarity	0.5929	NPC476116
Remote Similarity	0.5929	NPC469589
Remote Similarity	0.5924	NPC144114
Remote Similarity	0.5924	NPC477891
Remote Similarity	0.592	NPC475774
Remote Similarity	0.5914	NPC170114
Remote Similarity	0.5907	NPC193267
Remote Similarity	0.5907	NPC213530
Remote Similarity	0.5904	NPC171393
Remote Similarity	0.5904	NPC295452
Remote Similarity	0.5902	NPC101543
Remote Similarity	0.5902	NPC469554
Remote Similarity	0.5896	NPC475070
Remote Similarity	0.5894	NPC227908
Remote Similarity	0.5894	NPC2497
Remote Similarity	0.5891	NPC305984
Remote Similarity	0.5889	NPC475910
Remote Similarity	0.5887	NPC18487
Remote Similarity	0.5885	NPC323969
Remote Similarity	0.5885	NPC134079
Remote Similarity	0.5875	NPC84478
Remote Similarity	0.5872	NPC208060
Remote Similarity	0.587	NPC267928
Remote Similarity	0.5869	NPC467439
Remote Similarity	0.5867	NPC477066
Remote Similarity	0.5859	NPC26872
Remote Similarity	0.5858	NPC24802
Remote Similarity	0.5857	NPC476138
Remote Similarity	0.5857	NPC245816
Remote Similarity	0.5853	NPC62995
Remote Similarity	0.5853	NPC148183
Remote Similarity	0.5853	NPC152768
Remote Similarity	0.585	NPC243850
Remote Similarity	0.5846	NPC477067
Remote Similarity	0.5846	NPC478082
Remote Similarity	0.5846	NPC478081
Remote Similarity	0.5844	NPC177404
Remote Similarity	0.5836	NPC295228
Remote Similarity	0.583	NPC304926
Remote Similarity	0.583	NPC476041
Remote Similarity	0.583	NPC85482
Remote Similarity	0.5827	NPC287208
Remote Similarity	0.5824	NPC477533
Remote Similarity	0.5821	NPC470889
Remote Similarity	0.5816	NPC249662
Remote Similarity	0.5811	NPC473185
Remote Similarity	0.5806	NPC303374
Remote Similarity	0.5804	NPC174672
Remote Similarity	0.5804	NPC473181
Remote Similarity	0.5802	NPC17305
Remote Similarity	0.5802	NPC206251
Remote Similarity	0.5802	NPC310118
Remote Similarity	0.5802	NPC74382
Remote Similarity	0.58	NPC121772
Remote Similarity	0.58	NPC315957
Remote Similarity	0.58	NPC249040
Remote Similarity	0.5795	NPC35761
Remote Similarity	0.5794	NPC162484
Remote Similarity	0.5789	NPC131017
Remote Similarity	0.5789	NPC237978
Remote Similarity	0.5781	NPC317054
Remote Similarity	0.5781	NPC312872
Remote Similarity	0.5781	NPC199667
Remote Similarity	0.5779	NPC472289
Remote Similarity	0.5779	NPC224327
Remote Similarity	0.5775	NPC266931
Remote Similarity	0.5774	NPC103687
Remote Similarity	0.5774	NPC132631
Remote Similarity	0.5772	NPC324149
Remote Similarity	0.5766	NPC251090
Remote Similarity	0.5763	NPC476688
Remote Similarity	0.5763	NPC476686
Remote Similarity	0.5763	NPC105758
Remote Similarity	0.5763	NPC86078
Remote Similarity	0.5762	NPC141053
Remote Similarity	0.5761	NPC472068
Remote Similarity	0.5761	NPC17437
Remote Similarity	0.5752	NPC470126
Remote Similarity	0.5748	NPC474145
Remote Similarity	0.5748	NPC475841
Remote Similarity	0.5747	NPC473041
Remote Similarity	0.5746	NPC475253
Remote Similarity	0.5745	NPC278874
Remote Similarity	0.5742	NPC174758
Remote Similarity	0.5737	NPC477019
Remote Similarity	0.5736	NPC473180
Remote Similarity	0.5736	NPC26679
Remote Similarity	0.573	NPC253580
Remote Similarity	0.573	NPC473540
Remote Similarity	0.5725	NPC473186
Remote Similarity	0.572	NPC5145
Remote Similarity	0.572	NPC72211
Remote Similarity	0.5719	NPC51854
Remote Similarity	0.5714	NPC242928
Remote Similarity	0.5709	NPC477806
Remote Similarity	0.5709	NPC477795
Remote Similarity	0.5709	NPC477805
Remote Similarity	0.5709	NPC133140
Remote Similarity	0.5709	NPC477796
Remote Similarity	0.5709	NPC195268
Remote Similarity	0.5703	NPC70259
Remote Similarity	0.5703	NPC13880
Remote Similarity	0.5702	NPC471609
Remote Similarity	0.5697	NPC287437
Remote Similarity	0.5697	NPC476578
Remote Similarity	0.5697	NPC4071
Remote Similarity	0.5697	NPC204385
Remote Similarity	0.5697	NPC476582
Remote Similarity	0.5693	NPC110151
Remote Similarity	0.5693	NPC478078
Remote Similarity	0.5692	NPC295898
Remote Similarity	0.5688	NPC81939
Remote Similarity	0.5687	NPC303658
Remote Similarity	0.5685	NPC84853
Remote Similarity	0.5683	NPC39370
Remote Similarity	0.5683	NPC9729
Remote Similarity	0.5681	NPC185782
Remote Similarity	0.568	NPC70956
Remote Similarity	0.568	NPC243834
Remote Similarity	0.5678	NPC101350
Remote Similarity	0.5676	NPC264176
Remote Similarity	0.5672	NPC311906
Remote Similarity	0.5668	NPC475666
Remote Similarity	0.5667	NPC475720
Remote Similarity	0.5667	NPC474192
Remote Similarity	0.5665	NPC285635
Remote Similarity	0.5665	NPC136924
Remote Similarity	0.5664	NPC135549
Remote Similarity	0.5664	NPC193777
Remote Similarity	0.5664	NPC313189
Remote Similarity	0.5663	NPC478030
Remote Similarity	0.5663	NPC205934
Remote Similarity	0.5663	NPC43787
Remote Similarity	0.5663	NPC26543
Remote Similarity	0.5661	NPC206201
Remote Similarity	0.566	NPC46970
Remote Similarity	0.5659	NPC113369

Drug Structure

NPD6463 OpenBabel08211710072D 37 42 0 0 0 0 0 0 0 0999 V2000 2.5804 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -0.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -5.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 -6.1823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 -4.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -5.5243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -2.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -5.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 -1.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -0.3127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 -1.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0066 -4.2200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -3.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9530 -4.5432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -3.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -0.9928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 -2.9872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 -3.2388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -2.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -5.1564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7060 -3.8852 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 -2.6390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 -4.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 0.4204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -4.6564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -1.1861 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 -0.6564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -6.1564 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 -2.1782 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -5.1564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 34 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 18 2 0 0 0 0 6 20 2 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 32 1 0 0 0 0 13 22 1 0 0 0 0 13 28 1 0 0 0 0 14 21 1 0 0 0 0 14 32 1 0 0 0 0 15 30 2 0 0 0 0 15 33 1 0 0 0 0 16 29 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 23 1 0 0 0 0 20 27 1 0 0 0 0 21 36 1 0 0 0 0 22 31 2 0 0 0 0 22 33 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 28 2 0 0 0 0 25 33 1 0 0 0 0 25 36 1 0 0 0 0 26 29 1 0 0 0 0 26 32 1 0 0 0 0 26 35 2 0 0 0 0 29 37 1 0 0 0 0 30 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000335
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3033963
ChEBI
CAS Number

Drug Properties

Molecular Weight	534.11
ALogP	1.5796
MLogP	3.22
XLogP	6.357
HDA	6
HBD	1
Rotatable Bonds	8
TPSA	127.38
RO5 Violation	1