NPASS drugs

Drug Information

Drug ID:	NPD6826
Drug Name:	SSR-69071
Molecular Formula:	C27H32N4O7S
Canonical SMILES:	COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(C2=O)COc1cc(=O)n2c(n1)c(OCCN1CCCCC1)ccc2
Standard InCHI:	InChI=1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3
Standard InCHIKey:	DRZXDZYWZSKFDL-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6826

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	321
0.1-0.2	1482
0.2-0.3	6388
0.3-0.4	6602
0.4-0.5	10372
0.5-0.6	5560
0.6-0.7	165
0.7-0.8	0
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
Remote Similarity	0.673	NPC116007
Remote Similarity	0.6667	NPC119669
Remote Similarity	0.6591	NPC476661
Remote Similarity	0.6573	NPC83511
Remote Similarity	0.6573	NPC149571
Remote Similarity	0.6561	NPC476662
Remote Similarity	0.6537	NPC476569
Remote Similarity	0.6509	NPC478007
Remote Similarity	0.6493	NPC222524
Remote Similarity	0.6476	NPC14390
Remote Similarity	0.6453	NPC478008
Remote Similarity	0.6453	NPC57512
Remote Similarity	0.6439	NPC135006
Remote Similarity	0.6438	NPC198401
Remote Similarity	0.6435	NPC169387
Remote Similarity	0.6435	NPC477259
Remote Similarity	0.6429	NPC207971
Remote Similarity	0.6425	NPC71124
Remote Similarity	0.6416	NPC16249
Remote Similarity	0.6408	NPC254700
Remote Similarity	0.64	NPC268077
Remote Similarity	0.6394	NPC206941
Remote Similarity	0.6387	NPC266425
Remote Similarity	0.6386	NPC58661
Remote Similarity	0.6373	NPC133817
Remote Similarity	0.6373	NPC476443
Remote Similarity	0.6368	NPC207721
Remote Similarity	0.6355	NPC99723
Remote Similarity	0.6346	NPC306669
Remote Similarity	0.6338	NPC35680
Remote Similarity	0.6335	NPC477258
Remote Similarity	0.6329	NPC153631
Remote Similarity	0.6323	NPC5374
Remote Similarity	0.6313	NPC329731
Remote Similarity	0.6305	NPC476580
Remote Similarity	0.6296	NPC102760
Remote Similarity	0.6281	NPC9373
Remote Similarity	0.6279	NPC27887
Remote Similarity	0.6278	NPC477527
Remote Similarity	0.6276	NPC157931
Remote Similarity	0.6274	NPC303581
Remote Similarity	0.6274	NPC67978
Remote Similarity	0.6269	NPC470019
Remote Similarity	0.6268	NPC231198
Remote Similarity	0.6256	NPC141440
Remote Similarity	0.6256	NPC208890
Remote Similarity	0.6256	NPC86469
Remote Similarity	0.625	NPC66777
Remote Similarity	0.625	NPC290404
Remote Similarity	0.625	NPC471762
Remote Similarity	0.6244	NPC254957
Remote Similarity	0.6244	NPC4669
Remote Similarity	0.6239	NPC4910
Remote Similarity	0.6233	NPC270301
Remote Similarity	0.6233	NPC24228
Remote Similarity	0.6232	NPC216816
Remote Similarity	0.6231	NPC80928
Remote Similarity	0.6221	NPC473007
Remote Similarity	0.6215	NPC308267
Remote Similarity	0.6215	NPC20395
Remote Similarity	0.6208	NPC257851
Remote Similarity	0.6205	NPC124302
Remote Similarity	0.6205	NPC14622
Remote Similarity	0.6205	NPC73020
Remote Similarity	0.6205	NPC215098
Remote Similarity	0.6205	NPC307682
Remote Similarity	0.6205	NPC46744
Remote Similarity	0.6205	NPC100863
Remote Similarity	0.6205	NPC70290
Remote Similarity	0.6199	NPC473004
Remote Similarity	0.6195	NPC470708
Remote Similarity	0.619	NPC66490
Remote Similarity	0.6188	NPC214239
Remote Similarity	0.6182	NPC473008
Remote Similarity	0.6182	NPC473569
Remote Similarity	0.6179	NPC473748
Remote Similarity	0.6176	NPC476568
Remote Similarity	0.617	NPC313327
Remote Similarity	0.6157	NPC477161
Remote Similarity	0.6154	NPC473407
Remote Similarity	0.6154	NPC477526
Remote Similarity	0.6154	NPC473378
Remote Similarity	0.615	NPC72788
Remote Similarity	0.615	NPC314100
Remote Similarity	0.615	NPC120671
Remote Similarity	0.615	NPC226652
Remote Similarity	0.6147	NPC235194
Remote Similarity	0.6143	NPC59827
Remote Similarity	0.6143	NPC184933
Remote Similarity	0.6136	NPC162694
Remote Similarity	0.6109	NPC166979
Remote Similarity	0.6109	NPC283207
Remote Similarity	0.6106	NPC267414
Remote Similarity	0.6098	NPC476579
Remote Similarity	0.6096	NPC2173
Remote Similarity	0.6096	NPC328700
Remote Similarity	0.6096	NPC119818
Remote Similarity	0.6096	NPC473005
Remote Similarity	0.6096	NPC202771
Remote Similarity	0.6093	NPC329992
Remote Similarity	0.6087	NPC93593
Remote Similarity	0.6083	NPC121400
Remote Similarity	0.6078	NPC470088
Remote Similarity	0.6076	NPC248601
Remote Similarity	0.6075	NPC164608
Remote Similarity	0.6073	NPC315542
Remote Similarity	0.6071	NPC138365
Remote Similarity	0.6059	NPC38964
Remote Similarity	0.6058	NPC301163
Remote Similarity	0.6056	NPC284842
Remote Similarity	0.6055	NPC220961
Remote Similarity	0.6055	NPC303374
Remote Similarity	0.6054	NPC204970
Remote Similarity	0.6052	NPC476651
Remote Similarity	0.6049	NPC478189
Remote Similarity	0.6048	NPC472923
Remote Similarity	0.6047	NPC227683
Remote Similarity	0.6047	NPC129578
Remote Similarity	0.6045	NPC262725
Remote Similarity	0.6041	NPC106606
Remote Similarity	0.604	NPC189908
Remote Similarity	0.6036	NPC473305
Remote Similarity	0.6036	NPC237579
Remote Similarity	0.6036	NPC471195
Remote Similarity	0.6036	NPC163961
Remote Similarity	0.6036	NPC471196
Remote Similarity	0.6034	NPC244425
Remote Similarity	0.6034	NPC205926
Remote Similarity	0.6034	NPC478005
Remote Similarity	0.6034	NPC471197
Remote Similarity	0.6034	NPC15384
Remote Similarity	0.6029	NPC161544
Remote Similarity	0.6028	NPC307640
Remote Similarity	0.6028	NPC137627
Remote Similarity	0.6028	NPC66573
Remote Similarity	0.6027	NPC294951
Remote Similarity	0.6027	NPC471050
Remote Similarity	0.6027	NPC471049
Remote Similarity	0.6027	NPC471048
Remote Similarity	0.6027	NPC94499
Remote Similarity	0.602	NPC29650
Remote Similarity	0.6017	NPC195787
Remote Similarity	0.6017	NPC246140
Remote Similarity	0.6016	NPC329631
Remote Similarity	0.601	NPC471316
Remote Similarity	0.601	NPC287757
Remote Similarity	0.601	NPC319320
Remote Similarity	0.6009	NPC309692
Remote Similarity	0.6009	NPC138830
Remote Similarity	0.6009	NPC67904
Remote Similarity	0.6009	NPC474858
Remote Similarity	0.6008	NPC77777
Remote Similarity	0.6008	NPC471198
Remote Similarity	0.6008	NPC82056
Remote Similarity	0.6	NPC41216
Remote Similarity	0.6	NPC279871
Remote Similarity	0.6	NPC188163
Remote Similarity	0.6	NPC106786
Remote Similarity	0.6	NPC474915
Remote Similarity	0.6	NPC474708
Remote Similarity	0.6	NPC219162
Remote Similarity	0.6	NPC328750
Remote Similarity	0.6	NPC10732
Remote Similarity	0.6	NPC230313
Remote Similarity	0.6	NPC213206
Remote Similarity	0.5991	NPC233650
Remote Similarity	0.5991	NPC478075
Remote Similarity	0.5991	NPC308943
Remote Similarity	0.5991	NPC59567
Remote Similarity	0.5991	NPC471650
Remote Similarity	0.5991	NPC475421
Remote Similarity	0.5991	NPC473502
Remote Similarity	0.5991	NPC230098
Remote Similarity	0.5983	NPC37957
Remote Similarity	0.5983	NPC197125
Remote Similarity	0.5982	NPC226708
Remote Similarity	0.5982	NPC63152
Remote Similarity	0.598	NPC324081
Remote Similarity	0.5975	NPC473006
Remote Similarity	0.5973	NPC470646
Remote Similarity	0.5973	NPC33256
Remote Similarity	0.5971	NPC223125
Remote Similarity	0.5965	NPC207239
Remote Similarity	0.5964	NPC174629
Remote Similarity	0.5964	NPC469437
Remote Similarity	0.5963	NPC85613
Remote Similarity	0.5963	NPC32064
Remote Similarity	0.5962	NPC247972
Remote Similarity	0.5962	NPC134858
Remote Similarity	0.5961	NPC469978
Remote Similarity	0.5961	NPC130926
Remote Similarity	0.5955	NPC473562
Remote Similarity	0.5953	NPC241055
Remote Similarity	0.5953	NPC475845
Remote Similarity	0.5951	NPC7467
Remote Similarity	0.5951	NPC475959
Remote Similarity	0.5951	NPC130941
Remote Similarity	0.595	NPC314682
Remote Similarity	0.5949	NPC55470
Remote Similarity	0.5948	NPC246303

Drug Structure

NPD6826 OpenBabel08211710072D 39 43 0 0 0 0 0 0 0 0999 V2000 -2.4781 -2.3902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 1.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8988 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 -1.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 0.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -5.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 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 18 1 0 0 0 0 2 18 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 21 2 0 0 0 0 9 29 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 37 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 31 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 28 1 0 0 0 0 23 38 1 0 0 0 0 24 30 1 0 0 0 0 24 32 2 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 33 2 0 0 0 0 31 39 1 0 0 0 0 34 39 2 0 0 0 0 35 39 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001260
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	556.20
ALogP	-1.9079
MLogP	3.11
XLogP	2.438
HDA	10
HBD	0
Rotatable Bonds	12
TPSA	126.43
RO5 Violation	0