NPASS drugs

Drug Information

Drug ID:	NPD6810
Drug Name:
Molecular Formula:	C27H31N5O5S
Canonical SMILES:	OC(=O)CS(=O)(=O)N(c1ccc(cc1)OC1CCN(CC1)C(=N)C)Cc1ccc2c(c1)cc(cc2)C(=N)N
Standard InCHI:	InChI=1S/C27H31N5O5S/c1-18(28)31-12-10-25(11-13-31)37-24-8-6-23(7-9-24)32(38(35,36)17-26(33)34)16-19-2-3-20-4-5-21(27(29)30)15-22(20)14-19/h2-9,14-15,25,28H,10-13,16-17H2,1H3,(H3,29,30)(H,33,34)
Standard InCHIKey:	NPBKHEMDWREFJJ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6810

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	201
0.1-0.2	1363
0.2-0.3	7611
0.3-0.4	5301
0.4-0.5	11822
0.5-0.6	4221
0.6-0.7	370
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	0.7041	NPC473432
Remote Similarity	0.6878	NPC475411
Remote Similarity	0.675	NPC285941
Remote Similarity	0.6719	NPC315257
Remote Similarity	0.6683	NPC33902
Remote Similarity	0.6683	NPC287588
Remote Similarity	0.6683	NPC276674
Remote Similarity	0.6667	NPC179704
Remote Similarity	0.665	NPC190461
Remote Similarity	0.6618	NPC469831
Remote Similarity	0.6618	NPC320088
Remote Similarity	0.6587	NPC474059
Remote Similarity	0.6571	NPC302001
Remote Similarity	0.6558	NPC52801
Remote Similarity	0.6553	NPC249405
Remote Similarity	0.6526	NPC17677
Remote Similarity	0.6524	NPC114335
Remote Similarity	0.6524	NPC280964
Remote Similarity	0.6524	NPC141915
Remote Similarity	0.6509	NPC162653
Remote Similarity	0.6507	NPC312531
Remote Similarity	0.6507	NPC474904
Remote Similarity	0.649	NPC21425
Remote Similarity	0.6481	NPC311357
Remote Similarity	0.6479	NPC314948
Remote Similarity	0.6468	NPC85482
Remote Similarity	0.6468	NPC472111
Remote Similarity	0.6459	NPC477186
Remote Similarity	0.6449	NPC193906
Remote Similarity	0.6449	NPC23080
Remote Similarity	0.6445	NPC79213
Remote Similarity	0.6436	NPC474881
Remote Similarity	0.6429	NPC26850
Remote Similarity	0.6425	NPC469829
Remote Similarity	0.6414	NPC177404
Remote Similarity	0.6411	NPC469830
Remote Similarity	0.6402	NPC478049
Remote Similarity	0.64	NPC233650
Remote Similarity	0.6396	NPC208284
Remote Similarity	0.6396	NPC29647
Remote Similarity	0.6395	NPC474192
Remote Similarity	0.6395	NPC475720
Remote Similarity	0.6389	NPC25897
Remote Similarity	0.6388	NPC472099
Remote Similarity	0.6372	NPC96321
Remote Similarity	0.6368	NPC134858
Remote Similarity	0.6368	NPC169743
Remote Similarity	0.6368	NPC472098
Remote Similarity	0.6364	NPC79328
Remote Similarity	0.6359	NPC283999
Remote Similarity	0.6359	NPC168486
Remote Similarity	0.6359	NPC471489
Remote Similarity	0.6359	NPC241704
Remote Similarity	0.6359	NPC222592
Remote Similarity	0.6351	NPC290689
Remote Similarity	0.635	NPC24954
Remote Similarity	0.635	NPC70172
Remote Similarity	0.6347	NPC164374
Remote Similarity	0.6347	NPC165349
Remote Similarity	0.6347	NPC329708
Remote Similarity	0.6347	NPC264166
Remote Similarity	0.6347	NPC118832
Remote Similarity	0.6347	NPC47059
Remote Similarity	0.6347	NPC274291
Remote Similarity	0.6347	NPC137929
Remote Similarity	0.6343	NPC212163
Remote Similarity	0.6341	NPC283152
Remote Similarity	0.6339	NPC478074
Remote Similarity	0.6338	NPC78284
Remote Similarity	0.6338	NPC203972
Remote Similarity	0.6337	NPC195392
Remote Similarity	0.6335	NPC470931
Remote Similarity	0.6335	NPC247298
Remote Similarity	0.6332	NPC221864
Remote Similarity	0.6327	NPC26601
Remote Similarity	0.6321	NPC90844
Remote Similarity	0.6321	NPC144863
Remote Similarity	0.6321	NPC95075
Remote Similarity	0.6321	NPC253883
Remote Similarity	0.6318	NPC473540
Remote Similarity	0.6313	NPC138830
Remote Similarity	0.6305	NPC210140
Remote Similarity	0.6305	NPC150879
Remote Similarity	0.6301	NPC473460
Remote Similarity	0.63	NPC119649
Remote Similarity	0.63	NPC235143
Remote Similarity	0.63	NPC271388
Remote Similarity	0.63	NPC230956
Remote Similarity	0.63	NPC205255
Remote Similarity	0.6298	NPC32154
Remote Similarity	0.6291	NPC133140
Remote Similarity	0.6291	NPC195268
Remote Similarity	0.6287	NPC209377
Remote Similarity	0.6284	NPC295676
Remote Similarity	0.6283	NPC152768
Remote Similarity	0.6283	NPC148183
Remote Similarity	0.6279	NPC473053
Remote Similarity	0.6278	NPC471304
Remote Similarity	0.6276	NPC26872
Remote Similarity	0.6276	NPC477066
Remote Similarity	0.6273	NPC476581
Remote Similarity	0.6273	NPC36229
Remote Similarity	0.6273	NPC16452
Remote Similarity	0.6272	NPC288110
Remote Similarity	0.6269	NPC80759
Remote Similarity	0.6269	NPC245974
Remote Similarity	0.6269	NPC79402
Remote Similarity	0.6269	NPC60186
Remote Similarity	0.6267	NPC476578
Remote Similarity	0.6267	NPC4071
Remote Similarity	0.6267	NPC476582
Remote Similarity	0.6263	NPC123323
Remote Similarity	0.6263	NPC470925
Remote Similarity	0.6262	NPC127082
Remote Similarity	0.6262	NPC471825
Remote Similarity	0.6262	NPC289786
Remote Similarity	0.626	NPC478080
Remote Similarity	0.6256	NPC219162
Remote Similarity	0.6256	NPC474077
Remote Similarity	0.6256	NPC223077
Remote Similarity	0.6256	NPC193853
Remote Similarity	0.6256	NPC92541
Remote Similarity	0.6256	NPC56887
Remote Similarity	0.6256	NPC66083
Remote Similarity	0.625	NPC7393
Remote Similarity	0.625	NPC315498
Remote Similarity	0.625	NPC478081
Remote Similarity	0.625	NPC230942
Remote Similarity	0.6244	NPC261388
Remote Similarity	0.6244	NPC28510
Remote Similarity	0.6239	NPC11017
Remote Similarity	0.6239	NPC329793
Remote Similarity	0.6234	NPC475816
Remote Similarity	0.6233	NPC198401
Remote Similarity	0.6233	NPC201697
Remote Similarity	0.6229	NPC96584
Remote Similarity	0.6229	NPC255800
Remote Similarity	0.6227	NPC162484
Remote Similarity	0.6227	NPC159101
Remote Similarity	0.6223	NPC157931
Remote Similarity	0.6222	NPC202605
Remote Similarity	0.6222	NPC48353
Remote Similarity	0.6222	NPC112206
Remote Similarity	0.622	NPC220961
Remote Similarity	0.6217	NPC280799
Remote Similarity	0.6211	NPC83289
Remote Similarity	0.6211	NPC189724
Remote Similarity	0.6211	NPC212850
Remote Similarity	0.621	NPC267423
Remote Similarity	0.6207	NPC473449
Remote Similarity	0.6205	NPC130941
Remote Similarity	0.6205	NPC470020
Remote Similarity	0.6199	NPC268077
Remote Similarity	0.6199	NPC244606
Remote Similarity	0.6199	NPC156728
Remote Similarity	0.6197	NPC252251
Remote Similarity	0.6195	NPC149471
Remote Similarity	0.6195	NPC74562
Remote Similarity	0.6195	NPC151781
Remote Similarity	0.6195	NPC316181
Remote Similarity	0.6195	NPC271215
Remote Similarity	0.619	NPC280272
Remote Similarity	0.6188	NPC475910
Remote Similarity	0.6186	NPC476565
Remote Similarity	0.6183	NPC477067
Remote Similarity	0.6183	NPC478082
Remote Similarity	0.6181	NPC76079
Remote Similarity	0.6175	NPC234318
Remote Similarity	0.6174	NPC477533
Remote Similarity	0.6174	NPC128115
Remote Similarity	0.6172	NPC260118
Remote Similarity	0.6172	NPC288305
Remote Similarity	0.6171	NPC476106
Remote Similarity	0.6165	NPC312872
Remote Similarity	0.6164	NPC127178
Remote Similarity	0.6164	NPC329747
Remote Similarity	0.6162	NPC18614
Remote Similarity	0.6161	NPC313886
Remote Similarity	0.6158	NPC475393
Remote Similarity	0.6158	NPC314861
Remote Similarity	0.6157	NPC23614
Remote Similarity	0.6157	NPC473041
Remote Similarity	0.6157	NPC100079
Remote Similarity	0.6154	NPC329982
Remote Similarity	0.6154	NPC207971
Remote Similarity	0.6154	NPC223427
Remote Similarity	0.615	NPC53069
Remote Similarity	0.615	NPC251160
Remote Similarity	0.615	NPC247639
Remote Similarity	0.615	NPC25084
Remote Similarity	0.615	NPC186063
Remote Similarity	0.615	NPC202768
Remote Similarity	0.615	NPC296482
Remote Similarity	0.6148	NPC17437
Remote Similarity	0.6147	NPC72211
Remote Similarity	0.6146	NPC471604
Remote Similarity	0.6144	NPC477531
Remote Similarity	0.6144	NPC476999
Remote Similarity	0.6143	NPC478075
Remote Similarity	0.6143	NPC192939

Drug Structure

NPD6810 OpenBabel08211710072D 43 46 0 0 0 0 0 0 0 0999 V2000 6.9282 0.0000 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 0.0000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 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 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 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 7.7942 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 23 2 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 31 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 26 1 0 0 0 0 17 38 1 0 0 0 0 18 28 2 0 0 0 0 18 31 1 0 0 0 0 20 22 2 0 0 0 0 21 27 1 0 0 0 0 23 32 1 0 0 0 0 24 37 1 0 0 0 0 25 37 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 39 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 30 42 1 0 0 0 0 32 38 1 0 0 0 0 34 43 1 0 0 0 0 35 38 2 0 0 0 0 36 38 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001526
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9807238
ChEBI
CAS Number

Drug Properties

Molecular Weight	537.20
ALogP	-3.0671
MLogP	3.22
XLogP	5.439
HDA	9
HBD	4
Rotatable Bonds	13
TPSA	169.25
RO5 Violation	1