NPASS drugs

Drug Information

Drug ID:	NPD4142
Drug Name:	SC-241
Molecular Formula:	C20H27BrN6O2
Canonical SMILES:	COCCN(c1nc(C)nc2c1nnn2c1ccc(cc1Br)C(C)C)CCOC
Standard InCHI:	InChI=1S/C20H27BrN6O2/c1-13(2)15-6-7-17(16(21)12-15)27-20-18(24-25-27)19(22-14(3)23-20)26(8-10-28-4)9-11-29-5/h6-7,12-13H,8-11H2,1-5H3
Standard InCHIKey:	DMJNPPHUVMMIEQ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4142

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	579
0.1-0.2	7528
0.2-0.3	16336
0.3-0.4	3097
0.4-0.5	1892
0.5-0.6	1289
0.6-0.7	167
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	0.7396	NPC317054
Intermediate Similarity	0.7173	NPC195507
Remote Similarity	0.6995	NPC2165
Remote Similarity	0.6881	NPC108011
Remote Similarity	0.6866	NPC307191
Remote Similarity	0.6806	NPC476297
Remote Similarity	0.6806	NPC476219
Remote Similarity	0.6769	NPC247987
Remote Similarity	0.672	NPC114209
Remote Similarity	0.6711	NPC115595
Remote Similarity	0.6701	NPC6436
Remote Similarity	0.6683	NPC82331
Remote Similarity	0.6667	NPC474958
Remote Similarity	0.6584	NPC121903
Remote Similarity	0.6558	NPC469308
Remote Similarity	0.655	NPC97343
Remote Similarity	0.6548	NPC470203
Remote Similarity	0.6546	NPC120070
Remote Similarity	0.6537	NPC470323
Remote Similarity	0.6533	NPC109447
Remote Similarity	0.6524	NPC158055
Remote Similarity	0.6524	NPC316811
Remote Similarity	0.6509	NPC935
Remote Similarity	0.6509	NPC267078
Remote Similarity	0.6497	NPC470204
Remote Similarity	0.6482	NPC274229
Remote Similarity	0.6481	NPC474357
Remote Similarity	0.6465	NPC253687
Remote Similarity	0.6458	NPC470111
Remote Similarity	0.6447	NPC300238
Remote Similarity	0.644	NPC204141
Remote Similarity	0.6436	NPC104483
Remote Similarity	0.641	NPC232798
Remote Similarity	0.6402	NPC115611
Remote Similarity	0.6398	NPC231536
Remote Similarity	0.6368	NPC478183
Remote Similarity	0.6359	NPC12649
Remote Similarity	0.6359	NPC469975
Remote Similarity	0.635	NPC478182
Remote Similarity	0.6336	NPC107160
Remote Similarity	0.6324	NPC288074
Remote Similarity	0.6321	NPC478186
Remote Similarity	0.6318	NPC280864
Remote Similarity	0.6318	NPC470505
Remote Similarity	0.6316	NPC250178
Remote Similarity	0.63	NPC225018
Remote Similarity	0.6293	NPC471579
Remote Similarity	0.6291	NPC243716
Remote Similarity	0.6286	NPC476341
Remote Similarity	0.6277	NPC216159
Remote Similarity	0.6275	NPC105758
Remote Similarity	0.6275	NPC476686
Remote Similarity	0.6275	NPC476688
Remote Similarity	0.6267	NPC471603
Remote Similarity	0.6262	NPC477167
Remote Similarity	0.6262	NPC473342
Remote Similarity	0.6262	NPC304187
Remote Similarity	0.6262	NPC477166
Remote Similarity	0.6256	NPC2272
Remote Similarity	0.6255	NPC160666
Remote Similarity	0.625	NPC122141
Remote Similarity	0.625	NPC42483
Remote Similarity	0.625	NPC255229
Remote Similarity	0.625	NPC81229
Remote Similarity	0.6244	NPC64055
Remote Similarity	0.6239	NPC156003
Remote Similarity	0.6233	NPC116555
Remote Similarity	0.6233	NPC188821
Remote Similarity	0.6233	NPC474180
Remote Similarity	0.623	NPC284635
Remote Similarity	0.623	NPC59084
Remote Similarity	0.6228	NPC267811
Remote Similarity	0.6227	NPC473761
Remote Similarity	0.6224	NPC40070
Remote Similarity	0.6223	NPC198988
Remote Similarity	0.622	NPC477891
Remote Similarity	0.6212	NPC34844
Remote Similarity	0.6205	NPC179787
Remote Similarity	0.6205	NPC201380
Remote Similarity	0.62	NPC293487
Remote Similarity	0.6198	NPC473868
Remote Similarity	0.6198	NPC63157
Remote Similarity	0.6197	NPC472289
Remote Similarity	0.6188	NPC478184
Remote Similarity	0.6186	NPC470440
Remote Similarity	0.6186	NPC21461
Remote Similarity	0.6176	NPC278874
Remote Similarity	0.6173	NPC321911
Remote Similarity	0.6167	NPC30540
Remote Similarity	0.6166	NPC20144
Remote Similarity	0.6165	NPC477611
Remote Similarity	0.6165	NPC208060
Remote Similarity	0.6164	NPC237414
Remote Similarity	0.6161	NPC284678
Remote Similarity	0.6158	NPC17751
Remote Similarity	0.6158	NPC314102
Remote Similarity	0.6158	NPC251722
Remote Similarity	0.6154	NPC63545
Remote Similarity	0.6143	NPC47596
Remote Similarity	0.6141	NPC75999
Remote Similarity	0.6138	NPC296437
Remote Similarity	0.6127	NPC49217
Remote Similarity	0.6122	NPC469811
Remote Similarity	0.6122	NPC21605
Remote Similarity	0.6119	NPC474389
Remote Similarity	0.6114	NPC143533
Remote Similarity	0.6114	NPC471609
Remote Similarity	0.6111	NPC474196
Remote Similarity	0.6108	NPC317105
Remote Similarity	0.6106	NPC472122
Remote Similarity	0.6106	NPC24594
Remote Similarity	0.6105	NPC325252
Remote Similarity	0.6095	NPC16659
Remote Similarity	0.6094	NPC88097
Remote Similarity	0.6089	NPC229173
Remote Similarity	0.6089	NPC71238
Remote Similarity	0.608	NPC325903
Remote Similarity	0.6078	NPC474195
Remote Similarity	0.6077	NPC234987
Remote Similarity	0.6077	NPC28848
Remote Similarity	0.6077	NPC14325
Remote Similarity	0.6076	NPC69843
Remote Similarity	0.6073	NPC472066
Remote Similarity	0.6073	NPC472067
Remote Similarity	0.6073	NPC472031
Remote Similarity	0.607	NPC236711
Remote Similarity	0.6068	NPC91895
Remote Similarity	0.6068	NPC130570
Remote Similarity	0.6068	NPC32534
Remote Similarity	0.6066	NPC144114
Remote Similarity	0.6062	NPC2949
Remote Similarity	0.6062	NPC476521
Remote Similarity	0.6059	NPC478185
Remote Similarity	0.6058	NPC280297
Remote Similarity	0.6056	NPC265111
Remote Similarity	0.6049	NPC56233
Remote Similarity	0.6048	NPC265710
Remote Similarity	0.6048	NPC133261
Remote Similarity	0.6042	NPC476528
Remote Similarity	0.6042	NPC476433
Remote Similarity	0.604	NPC221786
Remote Similarity	0.604	NPC474880
Remote Similarity	0.604	NPC477591
Remote Similarity	0.604	NPC475990
Remote Similarity	0.603	NPC470233
Remote Similarity	0.6029	NPC21174
Remote Similarity	0.6029	NPC271797
Remote Similarity	0.6029	NPC280852
Remote Similarity	0.6029	NPC134586
Remote Similarity	0.6028	NPC135601
Remote Similarity	0.6028	NPC141612
Remote Similarity	0.6028	NPC17273
Remote Similarity	0.6021	NPC470266
Remote Similarity	0.6019	NPC472105
Remote Similarity	0.6019	NPC473585
Remote Similarity	0.6019	NPC317430
Remote Similarity	0.6019	NPC187827
Remote Similarity	0.6019	NPC24864
Remote Similarity	0.601	NPC476522
Remote Similarity	0.601	NPC476013
Remote Similarity	0.601	NPC474986
Remote Similarity	0.601	NPC472123
Remote Similarity	0.6009	NPC54981
Remote Similarity	0.6009	NPC198673
Remote Similarity	0.6009	NPC21429
Remote Similarity	0.6	NPC141926
Remote Similarity	0.6	NPC476408
Remote Similarity	0.6	NPC326575
Remote Similarity	0.6	NPC211997
Remote Similarity	0.5991	NPC106771
Remote Similarity	0.5991	NPC205254
Remote Similarity	0.5991	NPC303820
Remote Similarity	0.5991	NPC23420
Remote Similarity	0.5983	NPC470502
Remote Similarity	0.5981	NPC329688
Remote Similarity	0.5981	NPC189812
Remote Similarity	0.598	NPC224632
Remote Similarity	0.598	NPC194881
Remote Similarity	0.598	NPC33421
Remote Similarity	0.5973	NPC168911
Remote Similarity	0.5973	NPC265576
Remote Similarity	0.597	NPC470507
Remote Similarity	0.597	NPC38736
Remote Similarity	0.5964	NPC52909
Remote Similarity	0.5964	NPC475935
Remote Similarity	0.5964	NPC94211
Remote Similarity	0.5962	NPC472109
Remote Similarity	0.5962	NPC472108
Remote Similarity	0.5962	NPC48938
Remote Similarity	0.5962	NPC158129
Remote Similarity	0.5962	NPC472110
Remote Similarity	0.5962	NPC139291
Remote Similarity	0.5962	NPC472104
Remote Similarity	0.5957	NPC282247
Remote Similarity	0.5957	NPC470501
Remote Similarity	0.5953	NPC474707
Remote Similarity	0.5951	NPC149265
Remote Similarity	0.5946	NPC122718
Remote Similarity	0.5943	NPC15840
Remote Similarity	0.5943	NPC469896

Drug Structure

NPD4142 OpenBabel08211704332D 29 31 0 0 0 0 0 0 0 0999 V2000 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5097 2.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 1.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 -3.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2081 -0.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -1.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5171 0.2873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 -2.0306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 1.5657 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 -0.1285 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 0.0000 2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8698 0.8226 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2226 1.3578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 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 -3.2300 -0.8716 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 -3.8480 1.0305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 -2.9817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 14 22 2 0 0 0 0 14 23 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 26 1 0 0 0 0 20 23 2 0 0 0 0 20 27 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012303
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	462.14
ALogP	1.4822
MLogP	2.67
XLogP	4.123
HDA	8
HBD	0
Rotatable Bonds	15
TPSA	77.67
RO5 Violation	0