NPASS drugs

Drug Information

Drug ID:	NPD4134
Drug Name:
Molecular Formula:	C20H26N6O4S
Canonical SMILES:	NC(=N)NCCC[C@@H](C(=O)c1nc2c(s1)cccc2)N=C([C@@H]1C[C@H](CN1C(=O)C)O)O
Standard InCHI:	InChI=1S/C20H26N6O4S/c1-11(27)26-10-12(28)9-15(26)18(30)24-14(6-4-8-23-20(21)22)17(29)19-25-13-5-2-3-7-16(13)31-19/h2-3,5,7,12,14-15,28H,4,6,8-10H2,1H3,(H,24,30)(H4,21,22,23)/t12-,14+,15+/m1/s1
Standard InCHIKey:	VXDAVYUFYPFGDX-SNPRPXQTSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4134

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	222
0.1-0.2	5458
0.2-0.3	18666
0.3-0.4	2806
0.4-0.5	2226
0.5-0.6	1381
0.6-0.7	130
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	0.7176	NPC79386
Remote Similarity	0.6866	NPC320968
Remote Similarity	0.6814	NPC96016
Remote Similarity	0.6804	NPC54744
Remote Similarity	0.6744	NPC473376
Remote Similarity	0.6723	NPC478030
Remote Similarity	0.6667	NPC63279
Remote Similarity	0.6651	NPC155143
Remote Similarity	0.6638	NPC297642
Remote Similarity	0.6635	NPC188104
Remote Similarity	0.6618	NPC91179
Remote Similarity	0.6618	NPC40530
Remote Similarity	0.6618	NPC314281
Remote Similarity	0.6608	NPC64216
Remote Similarity	0.6605	NPC475506
Remote Similarity	0.6603	NPC122427
Remote Similarity	0.6592	NPC273714
Remote Similarity	0.6571	NPC210123
Remote Similarity	0.6556	NPC151779
Remote Similarity	0.654	NPC165538
Remote Similarity	0.6524	NPC329961
Remote Similarity	0.6509	NPC476414
Remote Similarity	0.6507	NPC19170
Remote Similarity	0.6479	NPC239660
Remote Similarity	0.6479	NPC294693
Remote Similarity	0.6479	NPC106235
Remote Similarity	0.6476	NPC213629
Remote Similarity	0.6471	NPC162860
Remote Similarity	0.6471	NPC223791
Remote Similarity	0.6471	NPC107077
Remote Similarity	0.6465	NPC171317
Remote Similarity	0.6465	NPC473640
Remote Similarity	0.6462	NPC476413
Remote Similarity	0.6452	NPC9635
Remote Similarity	0.6438	NPC475969
Remote Similarity	0.6438	NPC474877
Remote Similarity	0.6438	NPC475859
Remote Similarity	0.6429	NPC17059
Remote Similarity	0.6422	NPC297862
Remote Similarity	0.6415	NPC243716
Remote Similarity	0.641	NPC89987
Remote Similarity	0.6396	NPC478158
Remote Similarity	0.6395	NPC470730
Remote Similarity	0.6395	NPC477175
Remote Similarity	0.6395	NPC69843
Remote Similarity	0.6395	NPC470729
Remote Similarity	0.6395	NPC477176
Remote Similarity	0.6393	NPC138562
Remote Similarity	0.6387	NPC320863
Remote Similarity	0.638	NPC54420
Remote Similarity	0.6368	NPC477177
Remote Similarity	0.6364	NPC469814
Remote Similarity	0.6359	NPC100321
Remote Similarity	0.6344	NPC238945
Remote Similarity	0.634	NPC475196
Remote Similarity	0.634	NPC165743
Remote Similarity	0.6326	NPC46811
Remote Similarity	0.632	NPC476817
Remote Similarity	0.6316	NPC270834
Remote Similarity	0.6316	NPC161143
Remote Similarity	0.6311	NPC110602
Remote Similarity	0.6311	NPC75634
Remote Similarity	0.6311	NPC31385
Remote Similarity	0.6311	NPC75726
Remote Similarity	0.6304	NPC287895
Remote Similarity	0.6303	NPC112489
Remote Similarity	0.63	NPC470731
Remote Similarity	0.63	NPC470732
Remote Similarity	0.6284	NPC293917
Remote Similarity	0.6277	NPC327095
Remote Similarity	0.6277	NPC312942
Remote Similarity	0.6256	NPC49051
Remote Similarity	0.6256	NPC478157
Remote Similarity	0.625	NPC40455
Remote Similarity	0.623	NPC69277
Remote Similarity	0.6226	NPC46022
Remote Similarity	0.6226	NPC94752
Remote Similarity	0.6212	NPC161108
Remote Similarity	0.6209	NPC228835
Remote Similarity	0.6207	NPC253987
Remote Similarity	0.6195	NPC476103
Remote Similarity	0.6175	NPC41982
Remote Similarity	0.6174	NPC475736
Remote Similarity	0.6171	NPC143325
Remote Similarity	0.6143	NPC164228
Remote Similarity	0.6142	NPC314056
Remote Similarity	0.6135	NPC161861
Remote Similarity	0.6125	NPC478028
Remote Similarity	0.6124	NPC161242
Remote Similarity	0.6121	NPC238242
Remote Similarity	0.6111	NPC473763
Remote Similarity	0.6111	NPC117244
Remote Similarity	0.6106	NPC14877
Remote Similarity	0.6106	NPC145178
Remote Similarity	0.6106	NPC97106
Remote Similarity	0.6106	NPC475350
Remote Similarity	0.6104	NPC281049
Remote Similarity	0.6095	NPC11126
Remote Similarity	0.6085	NPC474196
Remote Similarity	0.6085	NPC163055
Remote Similarity	0.6078	NPC476418
Remote Similarity	0.6074	NPC478029
Remote Similarity	0.607	NPC478013
Remote Similarity	0.6066	NPC249662
Remote Similarity	0.6066	NPC16659
Remote Similarity	0.6062	NPC71238
Remote Similarity	0.6058	NPC80528
Remote Similarity	0.6057	NPC477420
Remote Similarity	0.6057	NPC477418
Remote Similarity	0.6052	NPC474195
Remote Similarity	0.6052	NPC272174
Remote Similarity	0.6048	NPC240088
Remote Similarity	0.6048	NPC476080
Remote Similarity	0.6048	NPC473380
Remote Similarity	0.6048	NPC475534
Remote Similarity	0.6026	NPC251036
Remote Similarity	0.6019	NPC248041
Remote Similarity	0.6019	NPC219336
Remote Similarity	0.6019	NPC126709
Remote Similarity	0.6019	NPC283219
Remote Similarity	0.6019	NPC321708
Remote Similarity	0.6019	NPC265710
Remote Similarity	0.6018	NPC323927
Remote Similarity	0.6017	NPC471192
Remote Similarity	0.6016	NPC263117
Remote Similarity	0.6016	NPC242872
Remote Similarity	0.6016	NPC125181
Remote Similarity	0.6	NPC229348
Remote Similarity	0.6	NPC476527
Remote Similarity	0.6	NPC63571
Remote Similarity	0.6	NPC235684
Remote Similarity	0.5993	NPC315411
Remote Similarity	0.5991	NPC25316
Remote Similarity	0.5991	NPC15840
Remote Similarity	0.5991	NPC472285
Remote Similarity	0.5991	NPC263485
Remote Similarity	0.5991	NPC476524
Remote Similarity	0.5991	NPC474767
Remote Similarity	0.5991	NPC229160
Remote Similarity	0.599	NPC24990
Remote Similarity	0.5984	NPC477630
Remote Similarity	0.5984	NPC477635
Remote Similarity	0.5983	NPC54981
Remote Similarity	0.5982	NPC476874
Remote Similarity	0.5982	NPC469716
Remote Similarity	0.5982	NPC182507
Remote Similarity	0.5977	NPC478011
Remote Similarity	0.5977	NPC478012
Remote Similarity	0.5976	NPC314882
Remote Similarity	0.5973	NPC272483
Remote Similarity	0.5972	NPC183662
Remote Similarity	0.5972	NPC14113
Remote Similarity	0.5972	NPC84827
Remote Similarity	0.5972	NPC248454
Remote Similarity	0.5972	NPC15573
Remote Similarity	0.5972	NPC217372
Remote Similarity	0.5972	NPC145885
Remote Similarity	0.5972	NPC310633
Remote Similarity	0.5964	NPC470497
Remote Similarity	0.5957	NPC473317
Remote Similarity	0.5957	NPC471193
Remote Similarity	0.5957	NPC6865
Remote Similarity	0.5957	NPC474896
Remote Similarity	0.5957	NPC153980
Remote Similarity	0.5957	NPC471194
Remote Similarity	0.5954	NPC314176
Remote Similarity	0.5952	NPC329688
Remote Similarity	0.5952	NPC189812
Remote Similarity	0.5948	NPC315061
Remote Similarity	0.5946	NPC474389
Remote Similarity	0.5943	NPC178664
Remote Similarity	0.5943	NPC475330
Remote Similarity	0.5941	NPC194740
Remote Similarity	0.5938	NPC300183
Remote Similarity	0.5933	NPC226835
Remote Similarity	0.5933	NPC476421
Remote Similarity	0.5933	NPC227489
Remote Similarity	0.5933	NPC54214
Remote Similarity	0.5933	NPC28096
Remote Similarity	0.5932	NPC31097
Remote Similarity	0.5932	NPC155444
Remote Similarity	0.5932	NPC478141
Remote Similarity	0.5926	NPC111566
Remote Similarity	0.5924	NPC136441
Remote Similarity	0.5924	NPC267885
Remote Similarity	0.5924	NPC315715
Remote Similarity	0.5922	NPC206148
Remote Similarity	0.5921	NPC476525
Remote Similarity	0.5921	NPC470491
Remote Similarity	0.5915	NPC469896
Remote Similarity	0.5915	NPC174652
Remote Similarity	0.5913	NPC72956
Remote Similarity	0.5911	NPC193761
Remote Similarity	0.5909	NPC19342
Remote Similarity	0.5905	NPC314603
Remote Similarity	0.5905	NPC314557
Remote Similarity	0.5903	NPC471191
Remote Similarity	0.5903	NPC277350
Remote Similarity	0.5902	NPC68650
Remote Similarity	0.5899	NPC472323

Drug Structure

NPD4134 OpenBabel08211704332D 37 39 0 0 1 0 0 0 0 0999 V2000 -4.4479 3.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 0.0475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -0.8185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6865 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2957 0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7569 2.4182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4297 0.1969 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 1.7796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0933 1.7796 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 2.6456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -2.5506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 -2.5506 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -3.4166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -1.6845 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 2.6456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 1.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 2.2103 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 -0.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 2.6456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 3.5116 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 -3.0933 -3.4166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -4.2826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -3.4166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -1.6845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1342 -1.3854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5933 4.3776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 13 2 0 0 0 0 7 16 2 0 0 0 0 8 23 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 26 1 0 0 0 0 11 27 2 0 0 0 0 12 28 1 1 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 14 6 1 6 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 18 1 6 0 0 0 15 26 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 29 2 0 0 0 0 18 24 2 3 0 0 0 18 30 1 0 0 0 0 19 25 2 0 0 0 0 19 31 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 28 36 1 0 0 0 0 30 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC014733
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5287596
ChEBI
CAS Number

Drug Properties

Molecular Weight	446.17
ALogP	-2.5149
MLogP	2.45
XLogP	0.701
HDA	10
HBD	5
Rotatable Bonds	14
TPSA	193.23
RO5 Violation	0