NPASS drugs

Drug Information

Drug ID:	NPD6368
Drug Name:
Molecular Formula:	C25H34N6O3S
Canonical SMILES:	CN[C@H](C(=N[C@H](C(=O)N1CCC[C@H]1C(=Nc1snnc1c1ccccc1)O)C1CCCCC1)O)C
Standard InCHI:	InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19-,21-/m0/s1
Standard InCHIKey:	WZRFLSDVFPIXOV-LRQRDZAKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6368

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	207
0.1-0.2	1911
0.2-0.3	10925
0.3-0.4	12812
0.4-0.5	2691
0.5-0.6	1936
0.6-0.7	396
0.7-0.8	12
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	0.7527	NPC91179
Intermediate Similarity	0.7287	NPC17059
Intermediate Similarity	0.7249	NPC213629
Intermediate Similarity	0.7143	NPC94752
Intermediate Similarity	0.7128	NPC228835
Intermediate Similarity	0.71	NPC54420
Intermediate Similarity	0.7073	NPC200589
Intermediate Similarity	0.7045	NPC473002
Intermediate Similarity	0.7041	NPC171317
Intermediate Similarity	0.703	NPC162860
Intermediate Similarity	0.7006	NPC469903
Intermediate Similarity	0.7	NPC473376
Remote Similarity	0.6946	NPC478158
Remote Similarity	0.6927	NPC110602
Remote Similarity	0.6927	NPC75726
Remote Similarity	0.6927	NPC31385
Remote Similarity	0.6919	NPC293917
Remote Similarity	0.6915	NPC11126
Remote Similarity	0.6882	NPC161861
Remote Similarity	0.6869	NPC473640
Remote Similarity	0.6851	NPC473003
Remote Similarity	0.6851	NPC469902
Remote Similarity	0.685	NPC475506
Remote Similarity	0.6845	NPC75634
Remote Similarity	0.6834	NPC100321
Remote Similarity	0.6832	NPC200964
Remote Similarity	0.6821	NPC117244
Remote Similarity	0.6821	NPC473763
Remote Similarity	0.6816	NPC155143
Remote Similarity	0.6813	NPC68650
Remote Similarity	0.679	NPC71684
Remote Similarity	0.6779	NPC478157
Remote Similarity	0.6762	NPC477714
Remote Similarity	0.6737	NPC219336
Remote Similarity	0.6735	NPC243716
Remote Similarity	0.6731	NPC54744
Remote Similarity	0.6726	NPC255447
Remote Similarity	0.6718	NPC321708
Remote Similarity	0.6717	NPC294693
Remote Similarity	0.6706	NPC141050
Remote Similarity	0.6699	NPC107077
Remote Similarity	0.6699	NPC223791
Remote Similarity	0.6684	NPC183662
Remote Similarity	0.6684	NPC15573
Remote Similarity	0.6684	NPC165495
Remote Similarity	0.6684	NPC217372
Remote Similarity	0.6667	NPC469938
Remote Similarity	0.6649	NPC307396
Remote Similarity	0.6649	NPC96016
Remote Similarity	0.6635	NPC477715
Remote Similarity	0.6635	NPC320968
Remote Similarity	0.6632	NPC470205
Remote Similarity	0.6631	NPC469904
Remote Similarity	0.6629	NPC254798
Remote Similarity	0.6615	NPC478077
Remote Similarity	0.6607	NPC473322
Remote Similarity	0.6607	NPC111428
Remote Similarity	0.659	NPC89489
Remote Similarity	0.6584	NPC315276
Remote Similarity	0.6584	NPC14672
Remote Similarity	0.6584	NPC285926
Remote Similarity	0.6576	NPC469901
Remote Similarity	0.6559	NPC189116
Remote Similarity	0.6557	NPC79386
Remote Similarity	0.6554	NPC262077
Remote Similarity	0.6543	NPC470545
Remote Similarity	0.6529	NPC130309
Remote Similarity	0.6528	NPC469896
Remote Similarity	0.6526	NPC281049
Remote Similarity	0.651	NPC64436
Remote Similarity	0.6509	NPC470732
Remote Similarity	0.6509	NPC470731
Remote Similarity	0.6506	NPC6975
Remote Similarity	0.6503	NPC470546
Remote Similarity	0.6497	NPC315266
Remote Similarity	0.6494	NPC132636
Remote Similarity	0.6484	NPC56109
Remote Similarity	0.6484	NPC191382
Remote Similarity	0.6482	NPC276430
Remote Similarity	0.6481	NPC155444
Remote Similarity	0.6481	NPC470544
Remote Similarity	0.648	NPC99939
Remote Similarity	0.648	NPC308931
Remote Similarity	0.6477	NPC248041
Remote Similarity	0.6477	NPC77905
Remote Similarity	0.6477	NPC126709
Remote Similarity	0.6471	NPC300315
Remote Similarity	0.6465	NPC175474
Remote Similarity	0.6458	NPC267885
Remote Similarity	0.6455	NPC477176
Remote Similarity	0.6455	NPC326363
Remote Similarity	0.6455	NPC470729
Remote Similarity	0.6455	NPC477175
Remote Similarity	0.6455	NPC470730
Remote Similarity	0.6445	NPC153980
Remote Similarity	0.6445	NPC6865
Remote Similarity	0.6432	NPC469898
Remote Similarity	0.6425	NPC475859
Remote Similarity	0.6425	NPC14113
Remote Similarity	0.6425	NPC311658
Remote Similarity	0.6425	NPC84827
Remote Similarity	0.6425	NPC474877
Remote Similarity	0.6425	NPC473001
Remote Similarity	0.6425	NPC145885
Remote Similarity	0.6425	NPC477177
Remote Similarity	0.6425	NPC475969
Remote Similarity	0.6406	NPC110500
Remote Similarity	0.6406	NPC203468
Remote Similarity	0.6406	NPC149155
Remote Similarity	0.6402	NPC160105
Remote Similarity	0.6398	NPC72956
Remote Similarity	0.6396	NPC165743
Remote Similarity	0.6396	NPC133003
Remote Similarity	0.6394	NPC471191
Remote Similarity	0.6392	NPC283219
Remote Similarity	0.6389	NPC272174
Remote Similarity	0.6389	NPC470440
Remote Similarity	0.6386	NPC202521
Remote Similarity	0.6384	NPC478028
Remote Similarity	0.6383	NPC271797
Remote Similarity	0.6383	NPC21174
Remote Similarity	0.6376	NPC476817
Remote Similarity	0.6372	NPC303658
Remote Similarity	0.6368	NPC471194
Remote Similarity	0.6368	NPC471193
Remote Similarity	0.6368	NPC63279
Remote Similarity	0.6364	NPC476491
Remote Similarity	0.6364	NPC235684
Remote Similarity	0.6359	NPC474896
Remote Similarity	0.6359	NPC300183
Remote Similarity	0.6359	NPC15840
Remote Similarity	0.6358	NPC287401
Remote Similarity	0.635	NPC324091
Remote Similarity	0.6348	NPC476978
Remote Similarity	0.6347	NPC19170
Remote Similarity	0.6345	NPC472294
Remote Similarity	0.6344	NPC104345
Remote Similarity	0.6344	NPC299594
Remote Similarity	0.634	NPC59269
Remote Similarity	0.6339	NPC202198
Remote Similarity	0.6339	NPC325976
Remote Similarity	0.6339	NPC297642
Remote Similarity	0.6331	NPC101719
Remote Similarity	0.633	NPC31097
Remote Similarity	0.633	NPC312942
Remote Similarity	0.633	NPC327095
Remote Similarity	0.6327	NPC478029
Remote Similarity	0.6327	NPC113626
Remote Similarity	0.6325	NPC476990
Remote Similarity	0.6318	NPC24370
Remote Similarity	0.6318	NPC319232
Remote Similarity	0.6316	NPC474561
Remote Similarity	0.6316	NPC49954
Remote Similarity	0.6313	NPC209509
Remote Similarity	0.6313	NPC15102
Remote Similarity	0.631	NPC175726
Remote Similarity	0.631	NPC474082
Remote Similarity	0.6308	NPC248462
Remote Similarity	0.6308	NPC213468
Remote Similarity	0.6306	NPC69843
Remote Similarity	0.6302	NPC6982
Remote Similarity	0.6301	NPC40455
Remote Similarity	0.6298	NPC317701
Remote Similarity	0.6296	NPC473310
Remote Similarity	0.6294	NPC143533
Remote Similarity	0.629	NPC324850
Remote Similarity	0.629	NPC285469
Remote Similarity	0.6287	NPC165538
Remote Similarity	0.6279	NPC471192
Remote Similarity	0.6277	NPC241794
Remote Similarity	0.6272	NPC222466
Remote Similarity	0.6269	NPC314603
Remote Similarity	0.6264	NPC283783
Remote Similarity	0.6261	NPC297862
Remote Similarity	0.6258	NPC33742
Remote Similarity	0.6257	NPC52748
Remote Similarity	0.6256	NPC71238
Remote Similarity	0.625	NPC476874
Remote Similarity	0.625	NPC471943
Remote Similarity	0.625	NPC122590
Remote Similarity	0.625	NPC252878
Remote Similarity	0.6244	NPC214142
Remote Similarity	0.6244	NPC227582
Remote Similarity	0.6243	NPC194881
Remote Similarity	0.6243	NPC16188
Remote Similarity	0.6243	NPC191863
Remote Similarity	0.6243	NPC289776
Remote Similarity	0.6243	NPC133470
Remote Similarity	0.6237	NPC207726
Remote Similarity	0.6237	NPC477462
Remote Similarity	0.6232	NPC249150
Remote Similarity	0.6232	NPC195461
Remote Similarity	0.6232	NPC313985
Remote Similarity	0.6232	NPC49196
Remote Similarity	0.6232	NPC79129
Remote Similarity	0.6232	NPC81654
Remote Similarity	0.6231	NPC49051
Remote Similarity	0.623	NPC7817
Remote Similarity	0.623	NPC475168
Remote Similarity	0.6229	NPC248283

Drug Structure

NPD6368 OpenBabel08211709092D 38 41 0 0 1 0 0 0 0 0999 V2000 4.5941 -4.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 -5.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2634 -3.9659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1922 0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -3.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2688 -4.0704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 0.9206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1922 -0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2281 1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0823 -2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 -3.2614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 0.4206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 -1.0794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2281 1.9595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 1.0084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 -3.5794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0878 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 -0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 1.0084 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 -1.0794 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4601 -2.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 0.6994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 -0.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 -4.0794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5941 -2.0794 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -0.2788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7281 0.4206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3261 -2.0794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 1.3685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 -1.0794 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 7.1922 -3.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1922 -2.5794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2738 1.0595 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 26 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 31 1 0 0 0 0 16 1 1 1 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 1 6 0 0 0 19 31 1 0 0 0 0 20 24 2 0 0 0 0 20 29 1 0 0 0 0 21 25 1 6 0 0 0 21 27 1 0 0 0 0 22 27 2 3 0 0 0 22 32 1 0 0 0 0 23 28 2 3 0 0 0 23 33 1 0 0 0 0 24 28 1 0 0 0 0 24 35 1 0 0 0 0 25 31 1 0 0 0 0 25 34 2 0 0 0 0 26 36 1 0 0 0 0 29 30 2 0 0 0 0 30 35 1 0 0 0 0 32 37 1 0 0 0 0 33 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018031
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46940575
ChEBI
CAS Number

Drug Properties

Molecular Weight	498.24
ALogP	-2.1688
MLogP	3.11
XLogP	5.172
HDA	9
HBD	3
Rotatable Bonds	13
TPSA	151.54
RO5 Violation	1