NPASS drugs

Drug Information

Drug ID:	NPD7433
Drug Name:	Balamapimod
Molecular Formula:	C30H32ClN7OS
Canonical SMILES:	COc1cc2c(cc1N1CCC(CC1)N1CCCC1)[nH]cc(c2=Nc1ccc(c(c1)Cl)Sc1nccn1C)C#N
Standard InCHI:	InChI=1S/C30H32ClN7OS/c1-36-14-9-33-30(36)40-28-6-5-21(15-24(28)31)35-29-20(18-32)19-34-25-17-26(27(39-2)16-23(25)29)38-12-7-22(8-13-38)37-10-3-4-11-37/h5-6,9,14-17,19,22H,3-4,7-8,10-13H2,1-2H3,(H,34,35)
Standard InCHIKey:	CVAKNHIXTWLGJO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7433

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	818
0.1-0.2	10197
0.2-0.3	5117
0.3-0.4	10709
0.4-0.5	2890
0.5-0.6	1053
0.6-0.7	105
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	0.7241	NPC39092
Remote Similarity	0.6996	NPC30540
Remote Similarity	0.697	NPC471614
Remote Similarity	0.6863	NPC56271
Remote Similarity	0.6818	NPC24802
Remote Similarity	0.6566	NPC314954
Remote Similarity	0.6554	NPC469554
Remote Similarity	0.6554	NPC101543
Remote Similarity	0.6484	NPC295452
Remote Similarity	0.6484	NPC171393
Remote Similarity	0.6482	NPC476138
Remote Similarity	0.6482	NPC245816
Remote Similarity	0.6477	NPC130570
Remote Similarity	0.6462	NPC26543
Remote Similarity	0.6455	NPC160666
Remote Similarity	0.6429	NPC176538
Remote Similarity	0.6403	NPC472067
Remote Similarity	0.6403	NPC472031
Remote Similarity	0.6403	NPC472066
Remote Similarity	0.64	NPC316756
Remote Similarity	0.6388	NPC308906
Remote Similarity	0.6371	NPC242923
Remote Similarity	0.6367	NPC103687
Remote Similarity	0.6367	NPC132631
Remote Similarity	0.6364	NPC19872
Remote Similarity	0.6353	NPC475774
Remote Similarity	0.6346	NPC94157
Remote Similarity	0.6346	NPC26679
Remote Similarity	0.6341	NPC477795
Remote Similarity	0.6341	NPC477806
Remote Similarity	0.6341	NPC477796
Remote Similarity	0.6341	NPC477805
Remote Similarity	0.6331	NPC472068
Remote Similarity	0.6318	NPC476465
Remote Similarity	0.6318	NPC82548
Remote Similarity	0.6299	NPC315957
Remote Similarity	0.6293	NPC185782
Remote Similarity	0.6293	NPC472789
Remote Similarity	0.6287	NPC180504
Remote Similarity	0.6287	NPC141053
Remote Similarity	0.6255	NPC287208
Remote Similarity	0.6246	NPC150447
Remote Similarity	0.6245	NPC208284
Remote Similarity	0.624	NPC92111
Remote Similarity	0.6214	NPC471891
Remote Similarity	0.6202	NPC475070
Remote Similarity	0.6201	NPC228206
Remote Similarity	0.62	NPC76748
Remote Similarity	0.6198	NPC476287
Remote Similarity	0.6192	NPC477111
Remote Similarity	0.6189	NPC304926
Remote Similarity	0.6189	NPC476041
Remote Similarity	0.6185	NPC153467
Remote Similarity	0.6185	NPC227908
Remote Similarity	0.6182	NPC295228
Remote Similarity	0.6181	NPC267928
Remote Similarity	0.618	NPC132642
Remote Similarity	0.6178	NPC477113
Remote Similarity	0.6174	NPC470549
Remote Similarity	0.6162	NPC6215
Remote Similarity	0.6162	NPC257851
Remote Similarity	0.616	NPC224327
Remote Similarity	0.616	NPC296527
Remote Similarity	0.6157	NPC17305
Remote Similarity	0.6151	NPC8022
Remote Similarity	0.6151	NPC170114
Remote Similarity	0.6151	NPC470799
Remote Similarity	0.6145	NPC167860
Remote Similarity	0.6145	NPC123976
Remote Similarity	0.6139	NPC285558
Remote Similarity	0.6136	NPC162530
Remote Similarity	0.6126	NPC84853
Remote Similarity	0.6126	NPC307963
Remote Similarity	0.6119	NPC53534
Remote Similarity	0.6109	NPC121772
Remote Similarity	0.6102	NPC478011
Remote Similarity	0.6102	NPC478012
Remote Similarity	0.6095	NPC475253
Remote Similarity	0.6095	NPC476451
Remote Similarity	0.6085	NPC232727
Remote Similarity	0.6082	NPC17565
Remote Similarity	0.6082	NPC292958
Remote Similarity	0.6082	NPC314056
Remote Similarity	0.6081	NPC314176
Remote Similarity	0.6076	NPC74619
Remote Similarity	0.6055	NPC41982
Remote Similarity	0.6052	NPC65277
Remote Similarity	0.6047	NPC329793
Remote Similarity	0.6046	NPC476116
Remote Similarity	0.6044	NPC187145
Remote Similarity	0.6044	NPC157931
Remote Similarity	0.6044	NPC473185
Remote Similarity	0.6036	NPC81175
Remote Similarity	0.603	NPC477110
Remote Similarity	0.6023	NPC5145
Remote Similarity	0.6022	NPC193267
Remote Similarity	0.6022	NPC213530
Remote Similarity	0.602	NPC478013
Remote Similarity	0.6015	NPC118832
Remote Similarity	0.6015	NPC264166
Remote Similarity	0.6015	NPC274291
Remote Similarity	0.6015	NPC329708
Remote Similarity	0.6015	NPC47059
Remote Similarity	0.6015	NPC165349
Remote Similarity	0.6008	NPC187558
Remote Similarity	0.6	NPC86078
Remote Similarity	0.5993	NPC152620
Remote Similarity	0.5985	NPC473181
Remote Similarity	0.5985	NPC174672
Remote Similarity	0.5985	NPC174758
Remote Similarity	0.5977	NPC223427
Remote Similarity	0.5977	NPC471603
Remote Similarity	0.5974	NPC477633
Remote Similarity	0.5964	NPC41679
Remote Similarity	0.5964	NPC315822
Remote Similarity	0.5963	NPC250178
Remote Similarity	0.5962	NPC113369
Remote Similarity	0.5962	NPC199667
Remote Similarity	0.5957	NPC473186
Remote Similarity	0.5955	NPC266931
Remote Similarity	0.5953	NPC13880
Remote Similarity	0.5953	NPC251090
Remote Similarity	0.5949	NPC60006
Remote Similarity	0.5948	NPC12100
Remote Similarity	0.5946	NPC476167
Remote Similarity	0.5938	NPC198673
Remote Similarity	0.5936	NPC142385
Remote Similarity	0.5927	NPC323244
Remote Similarity	0.5919	NPC310118
Remote Similarity	0.5918	NPC473180
Remote Similarity	0.5914	NPC39370
Remote Similarity	0.5912	NPC245348
Remote Similarity	0.5911	NPC478006
Remote Similarity	0.5907	NPC192315
Remote Similarity	0.5907	NPC168911
Remote Similarity	0.5906	NPC242928
Remote Similarity	0.5902	NPC471304
Remote Similarity	0.5901	NPC473312
Remote Similarity	0.5899	NPC49547
Remote Similarity	0.5898	NPC315467
Remote Similarity	0.5897	NPC280272
Remote Similarity	0.5896	NPC176127
Remote Similarity	0.5887	NPC477861
Remote Similarity	0.5884	NPC115595
Remote Similarity	0.5882	NPC472099
Remote Similarity	0.588	NPC54981
Remote Similarity	0.5878	NPC470678
Remote Similarity	0.5878	NPC478009
Remote Similarity	0.5878	NPC478010
Remote Similarity	0.5873	NPC284678
Remote Similarity	0.5872	NPC473183
Remote Similarity	0.5871	NPC472111
Remote Similarity	0.587	NPC111624
Remote Similarity	0.5866	NPC206251
Remote Similarity	0.5866	NPC74382
Remote Similarity	0.5865	NPC469589
Remote Similarity	0.5853	NPC280638
Remote Similarity	0.5852	NPC274982
Remote Similarity	0.5851	NPC101350
Remote Similarity	0.5846	NPC239954
Remote Similarity	0.5845	NPC72905
Remote Similarity	0.5842	NPC328924
Remote Similarity	0.5837	NPC324149
Remote Similarity	0.5836	NPC469592
Remote Similarity	0.5836	NPC471080
Remote Similarity	0.5836	NPC478074
Remote Similarity	0.583	NPC473513
Remote Similarity	0.5828	NPC329982
Remote Similarity	0.5828	NPC314882
Remote Similarity	0.582	NPC134079
Remote Similarity	0.5817	NPC211813
Remote Similarity	0.5816	NPC235685
Remote Similarity	0.5812	NPC110151
Remote Similarity	0.5809	NPC467439
Remote Similarity	0.5809	NPC173080
Remote Similarity	0.5804	NPC472434
Remote Similarity	0.5802	NPC329747
Remote Similarity	0.5801	NPC473184
Remote Similarity	0.5799	NPC472098
Remote Similarity	0.5793	NPC472027
Remote Similarity	0.5789	NPC473540
Remote Similarity	0.5789	NPC478081
Remote Similarity	0.5788	NPC473179
Remote Similarity	0.5784	NPC11464
Remote Similarity	0.5779	NPC469308
Remote Similarity	0.5778	NPC473757
Remote Similarity	0.5776	NPC470018
Remote Similarity	0.5775	NPC99666
Remote Similarity	0.5774	NPC470500
Remote Similarity	0.5768	NPC71238
Remote Similarity	0.5765	NPC171171
Remote Similarity	0.5763	NPC18487
Remote Similarity	0.5763	NPC4071
Remote Similarity	0.5763	NPC476578
Remote Similarity	0.5763	NPC476582
Remote Similarity	0.5762	NPC477634
Remote Similarity	0.576	NPC28945
Remote Similarity	0.5759	NPC471593
Remote Similarity	0.5759	NPC137353
Remote Similarity	0.5755	NPC118511

Drug Structure

NPD7433 OpenBabel08211712022D 41 46 0 0 1 0 0 0 0 0999 V2000 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7905 -0.1092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2905 0.7569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8123 0.0987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6213 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9757 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 6.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 6.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 5.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8417 1.5933 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.5116 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 6.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 5.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 4.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7078 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 2.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 0.0933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 6.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 28 1 0 0 0 0 7 12 1 0 0 0 0 7 22 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 14 2 0 0 0 0 9 33 1 0 0 0 0 10 37 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 13 38 1 0 0 0 0 14 36 1 0 0 0 0 15 21 2 0 0 0 0 15 24 1 0 0 0 0 16 23 2 0 0 0 0 16 27 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 32 3 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 29 1 0 0 0 0 21 35 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 28 2 0 0 0 0 24 31 1 0 0 0 0 25 34 1 0 0 0 0 26 27 2 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 28 40 1 0 0 0 0 29 35 2 3 0 0 0 30 33 2 0 0 0 0 30 36 1 0 0 0 0 30 40 1 0 0 0 0 34 41 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	573.21
ALogP	-0.4711
MLogP	3.66
XLogP	4.314
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	107.01
RO5 Violation	0