NPASS drugs

Drug Information

Drug ID:	NPD7264
Drug Name:
Molecular Formula:	C29H36N8O3S
Canonical SMILES:	N#Cc1ccc2c(c1)CC(CN2Cc1cncn1C)N(S(=O)(=O)c1ccccn1)CC1CCN(CC1)C(=O)N(C)C
Standard InCHI:	InChI=1S/C29H36N8O3S/c1-33(2)29(38)35-12-9-22(10-13-35)18-37(41(39,40)28-6-4-5-11-32-28)25-15-24-14-23(16-30)7-8-27(24)36(19-25)20-26-17-31-21-34(26)3/h4-8,11,14,17,21-22,25H,9-10,12-13,15,18-20H2,1-3H3
Standard InCHIKey:	BJRVIVQYGUKETA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7264

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	776
0.1-0.2	10294
0.2-0.3	14289
0.3-0.4	2447
0.4-0.5	1705
0.5-0.6	1168
0.6-0.7	209
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	0.7164	NPC317054
Intermediate Similarity	0.715	NPC469308
Remote Similarity	0.69	NPC478182
Remote Similarity	0.6872	NPC40070
Remote Similarity	0.6853	NPC476219
Remote Similarity	0.6847	NPC91895
Remote Similarity	0.6796	NPC280852
Remote Similarity	0.6766	NPC470203
Remote Similarity	0.675	NPC293487
Remote Similarity	0.6749	NPC56233
Remote Similarity	0.6733	NPC478184
Remote Similarity	0.6716	NPC470204
Remote Similarity	0.6684	NPC470111
Remote Similarity	0.6667	NPC478183
Remote Similarity	0.6602	NPC32534
Remote Similarity	0.6601	NPC225018
Remote Similarity	0.6601	NPC478185
Remote Similarity	0.66	NPC476297
Remote Similarity	0.6562	NPC150259
Remote Similarity	0.6552	NPC122141
Remote Similarity	0.654	NPC69843
Remote Similarity	0.6535	NPC469897
Remote Similarity	0.6493	NPC12649
Remote Similarity	0.648	NPC20144
Remote Similarity	0.6477	NPC314102
Remote Similarity	0.6477	NPC251722
Remote Similarity	0.6471	NPC265576
Remote Similarity	0.6462	NPC16659
Remote Similarity	0.6456	NPC2165
Remote Similarity	0.6456	NPC195507
Remote Similarity	0.6439	NPC194881
Remote Similarity	0.6432	NPC116555
Remote Similarity	0.6432	NPC201380
Remote Similarity	0.6432	NPC179787
Remote Similarity	0.6426	NPC327095
Remote Similarity	0.6426	NPC312942
Remote Similarity	0.6422	NPC173344
Remote Similarity	0.6419	NPC54981
Remote Similarity	0.6415	NPC265710
Remote Similarity	0.6408	NPC39092
Remote Similarity	0.6402	NPC471609
Remote Similarity	0.64	NPC321911
Remote Similarity	0.6398	NPC40455
Remote Similarity	0.6395	NPC149014
Remote Similarity	0.639	NPC229173
Remote Similarity	0.6386	NPC325903
Remote Similarity	0.6385	NPC24864
Remote Similarity	0.6382	NPC63545
Remote Similarity	0.6372	NPC108011
Remote Similarity	0.636	NPC297862
Remote Similarity	0.6356	NPC253987
Remote Similarity	0.6355	NPC307191
Remote Similarity	0.635	NPC469811
Remote Similarity	0.6344	NPC475288
Remote Similarity	0.6341	NPC221786
Remote Similarity	0.6341	NPC474880
Remote Similarity	0.6341	NPC477591
Remote Similarity	0.634	NPC77022
Remote Similarity	0.6337	NPC470233
Remote Similarity	0.6335	NPC69914
Remote Similarity	0.633	NPC472289
Remote Similarity	0.6329	NPC476817
Remote Similarity	0.6324	NPC51054
Remote Similarity	0.6314	NPC216221
Remote Similarity	0.6311	NPC255229
Remote Similarity	0.6311	NPC81229
Remote Similarity	0.6309	NPC470731
Remote Similarity	0.6305	NPC200214
Remote Similarity	0.6304	NPC147810
Remote Similarity	0.6303	NPC19170
Remote Similarity	0.63	NPC478186
Remote Similarity	0.6293	NPC236711
Remote Similarity	0.6291	NPC240088
Remote Similarity	0.6291	NPC473380
Remote Similarity	0.6288	NPC71238
Remote Similarity	0.6283	NPC476131
Remote Similarity	0.6274	NPC297034
Remote Similarity	0.6274	NPC471579
Remote Similarity	0.6274	NPC469938
Remote Similarity	0.6262	NPC300238
Remote Similarity	0.6262	NPC56765
Remote Similarity	0.6256	NPC201634
Remote Similarity	0.625	NPC317105
Remote Similarity	0.6245	NPC473362
Remote Similarity	0.6245	NPC166492
Remote Similarity	0.6244	NPC474958
Remote Similarity	0.6239	NPC94752
Remote Similarity	0.6239	NPC135601
Remote Similarity	0.6239	NPC141612
Remote Similarity	0.6239	NPC17273
Remote Similarity	0.6232	NPC215584
Remote Similarity	0.6232	NPC44773
Remote Similarity	0.6227	NPC231536
Remote Similarity	0.6223	NPC282247
Remote Similarity	0.6217	NPC66699
Remote Similarity	0.6209	NPC474897
Remote Similarity	0.6208	NPC2497
Remote Similarity	0.6199	NPC473763
Remote Similarity	0.6199	NPC117244
Remote Similarity	0.6193	NPC476341
Remote Similarity	0.6193	NPC169433
Remote Similarity	0.6188	NPC21605
Remote Similarity	0.6184	NPC475990
Remote Similarity	0.6182	NPC255909
Remote Similarity	0.618	NPC110602
Remote Similarity	0.618	NPC31385
Remote Similarity	0.618	NPC75726
Remote Similarity	0.6179	NPC82331
Remote Similarity	0.6172	NPC90723
Remote Similarity	0.6169	NPC204141
Remote Similarity	0.6169	NPC285731
Remote Similarity	0.615	NPC477977
Remote Similarity	0.6144	NPC267811
Remote Similarity	0.6143	NPC198673
Remote Similarity	0.614	NPC157583
Remote Similarity	0.6137	NPC124636
Remote Similarity	0.6135	NPC129721
Remote Similarity	0.6135	NPC167635
Remote Similarity	0.6135	NPC193740
Remote Similarity	0.613	NPC238457
Remote Similarity	0.6128	NPC250835
Remote Similarity	0.6119	NPC99939
Remote Similarity	0.6119	NPC308931
Remote Similarity	0.6118	NPC473310
Remote Similarity	0.6116	NPC476491
Remote Similarity	0.6114	NPC49217
Remote Similarity	0.6111	NPC193370
Remote Similarity	0.6111	NPC248462
Remote Similarity	0.6111	NPC471603
Remote Similarity	0.6108	NPC114209
Remote Similarity	0.6106	NPC318065
Remote Similarity	0.6106	NPC168911
Remote Similarity	0.6106	NPC206819
Remote Similarity	0.6105	NPC476322
Remote Similarity	0.6104	NPC175916
Remote Similarity	0.6102	NPC470732
Remote Similarity	0.6101	NPC472104
Remote Similarity	0.6101	NPC143533
Remote Similarity	0.6099	NPC471386
Remote Similarity	0.6093	NPC472122
Remote Similarity	0.6093	NPC24594
Remote Similarity	0.6091	NPC478077
Remote Similarity	0.6089	NPC470440
Remote Similarity	0.6087	NPC473376
Remote Similarity	0.6085	NPC473757
Remote Similarity	0.6083	NPC187827
Remote Similarity	0.6083	NPC472105
Remote Similarity	0.608	NPC88097
Remote Similarity	0.608	NPC104483
Remote Similarity	0.6079	NPC313421
Remote Similarity	0.6078	NPC282531
Remote Similarity	0.6078	NPC475024
Remote Similarity	0.6075	NPC161861
Remote Similarity	0.6074	NPC132631
Remote Similarity	0.6074	NPC103687
Remote Similarity	0.6073	NPC228835
Remote Similarity	0.6065	NPC326575
Remote Similarity	0.6061	NPC65408
Remote Similarity	0.6059	NPC143872
Remote Similarity	0.6056	NPC194411
Remote Similarity	0.605	NPC469783
Remote Similarity	0.605	NPC469779
Remote Similarity	0.605	NPC230002
Remote Similarity	0.605	NPC469768
Remote Similarity	0.605	NPC115611
Remote Similarity	0.605	NPC469761
Remote Similarity	0.605	NPC279081
Remote Similarity	0.605	NPC469780
Remote Similarity	0.605	NPC469784
Remote Similarity	0.605	NPC469767
Remote Similarity	0.6049	NPC53947
Remote Similarity	0.6043	NPC6865
Remote Similarity	0.6043	NPC153980
Remote Similarity	0.6043	NPC317701
Remote Similarity	0.6039	NPC120070
Remote Similarity	0.6037	NPC11126
Remote Similarity	0.6037	NPC133261
Remote Similarity	0.6036	NPC103119
Remote Similarity	0.6036	NPC213629
Remote Similarity	0.6035	NPC239954
Remote Similarity	0.6035	NPC212213
Remote Similarity	0.6034	NPC251936
Remote Similarity	0.6034	NPC472027
Remote Similarity	0.6032	NPC158055
Remote Similarity	0.6032	NPC182570
Remote Similarity	0.6032	NPC265605
Remote Similarity	0.6032	NPC48564
Remote Similarity	0.6029	NPC41257
Remote Similarity	0.6029	NPC471957
Remote Similarity	0.602	NPC469766
Remote Similarity	0.602	NPC88121
Remote Similarity	0.6019	NPC469813
Remote Similarity	0.6019	NPC203754
Remote Similarity	0.6019	NPC469975
Remote Similarity	0.6019	NPC21174
Remote Similarity	0.6019	NPC78375
Remote Similarity	0.6019	NPC476446
Remote Similarity	0.6019	NPC150048
Remote Similarity	0.6019	NPC271797
Remote Similarity	0.601	NPC86288

Drug Structure

NPD7264 OpenBabel08211711362D 41 45 0 0 1 0 0 0 0 0999 V2000 -5.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -5.2242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 -4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 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 -0.8660 2.5000 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 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -1.7321 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 -5.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -2.6551 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 -1.7321 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 1.5388 -3.9641 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 -4.5000 -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 -0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 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 -5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -2.9641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -4.2731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -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 -6.0000 0.0000 0.0000 O 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 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 28 2 0 0 0 0 7 8 2 0 0 0 0 7 23 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 10 13 1 0 0 0 0 10 22 1 0 0 0 0 11 32 2 0 0 0 0 12 35 1 0 0 0 0 13 35 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 23 1 0 0 0 0 16 30 3 0 0 0 0 17 26 2 0 0 0 0 17 31 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 25 1 0 0 0 0 19 36 1 0 0 0 0 20 26 1 0 0 0 0 20 36 1 0 0 0 0 21 31 2 0 0 0 0 21 34 1 0 0 0 0 24 27 2 0 0 0 0 25 37 1 0 0 0 0 26 34 1 0 0 0 0 27 36 1 0 0 0 0 28 32 1 0 0 0 0 28 41 1 0 0 0 0 29 33 1 0 0 0 0 29 35 1 0 0 0 0 29 38 2 0 0 0 0 37 41 1 0 0 0 0 39 41 2 0 0 0 0 40 41 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003442
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	576.26
ALogP	-2.0083
MLogP	3.33
XLogP	2.061
HDA	11
HBD	0
Rotatable Bonds	12
TPSA	127.05
RO5 Violation	1