NPASS drugs

Drug Information

Drug ID:	NPD1161
Drug Name:	Tribromsalan
Molecular Formula:	C13H8Br3NO2
Canonical SMILES:	Brc1ccc(cc1)NC(=O)c1cc(Br)cc(c1O)Br
Standard InCHI:	InChI=1S/C13H8Br3NO2/c14-7-1-3-9(4-2-7)17-13(19)10-5-8(15)6-11(16)12(10)18/h1-6,18H,(H,17,19)
Standard InCHIKey:	KVSKGMLNBAPGKH-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1161

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	266
0.1-0.2	2305
0.2-0.3	9401
0.3-0.4	3328
0.4-0.5	12221
0.5-0.6	3217
0.6-0.7	148
0.7-0.8	4
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	0.7386	NPC471778
Intermediate Similarity	0.72	NPC199737
Intermediate Similarity	0.7159	NPC204867
Intermediate Similarity	0.703	NPC316574
Remote Similarity	0.6964	NPC301702
Remote Similarity	0.6961	NPC474814
Remote Similarity	0.6961	NPC112336
Remote Similarity	0.6946	NPC242933
Remote Similarity	0.6946	NPC181526
Remote Similarity	0.6901	NPC146370
Remote Similarity	0.6879	NPC144691
Remote Similarity	0.6848	NPC253476
Remote Similarity	0.6825	NPC150308
Remote Similarity	0.6784	NPC323798
Remote Similarity	0.6739	NPC247980
Remote Similarity	0.6738	NPC298320
Remote Similarity	0.6706	NPC43477
Remote Similarity	0.6686	NPC13526
Remote Similarity	0.6684	NPC41488
Remote Similarity	0.6595	NPC126676
Remote Similarity	0.6595	NPC469671
Remote Similarity	0.659	NPC130797
Remote Similarity	0.6559	NPC73280
Remote Similarity	0.655	NPC471236
Remote Similarity	0.655	NPC197766
Remote Similarity	0.6538	NPC475983
Remote Similarity	0.6534	NPC300596
Remote Similarity	0.6534	NPC237649
Remote Similarity	0.6522	NPC182131
Remote Similarity	0.6508	NPC474815
Remote Similarity	0.6503	NPC292143
Remote Similarity	0.6503	NPC139506
Remote Similarity	0.6491	NPC471237
Remote Similarity	0.6491	NPC177967
Remote Similarity	0.6467	NPC474087
Remote Similarity	0.6467	NPC314098
Remote Similarity	0.646	NPC130931
Remote Similarity	0.6455	NPC26641
Remote Similarity	0.6453	NPC204156
Remote Similarity	0.6453	NPC314252
Remote Similarity	0.6453	NPC47986
Remote Similarity	0.6438	NPC229353
Remote Similarity	0.6436	NPC288759
Remote Similarity	0.6432	NPC471652
Remote Similarity	0.6412	NPC173295
Remote Similarity	0.6398	NPC100395
Remote Similarity	0.6396	NPC206109
Remote Similarity	0.6396	NPC114039
Remote Similarity	0.6379	NPC472241
Remote Similarity	0.6373	NPC313112
Remote Similarity	0.6373	NPC301292
Remote Similarity	0.6364	NPC174489
Remote Similarity	0.6358	NPC150323
Remote Similarity	0.6352	NPC160179
Remote Similarity	0.6337	NPC43218
Remote Similarity	0.6335	NPC162002
Remote Similarity	0.6329	NPC471488
Remote Similarity	0.6328	NPC272868
Remote Similarity	0.6328	NPC122599
Remote Similarity	0.6328	NPC270848
Remote Similarity	0.6327	NPC18890
Remote Similarity	0.6316	NPC225857
Remote Similarity	0.6307	NPC147137
Remote Similarity	0.6301	NPC238412
Remote Similarity	0.6289	NPC115803
Remote Similarity	0.6289	NPC94217
Remote Similarity	0.628	NPC210828
Remote Similarity	0.628	NPC86834
Remote Similarity	0.6271	NPC472242
Remote Similarity	0.627	NPC88970
Remote Similarity	0.6264	NPC472243
Remote Similarity	0.6263	NPC470548
Remote Similarity	0.6263	NPC92803
Remote Similarity	0.6263	NPC475594
Remote Similarity	0.625	NPC222982
Remote Similarity	0.625	NPC37152
Remote Similarity	0.623	NPC475607
Remote Similarity	0.6226	NPC33244
Remote Similarity	0.622	NPC303951
Remote Similarity	0.6216	NPC93653
Remote Similarity	0.6213	NPC194562
Remote Similarity	0.6205	NPC192533
Remote Similarity	0.6203	NPC471130
Remote Similarity	0.6201	NPC315829
Remote Similarity	0.6199	NPC200553
Remote Similarity	0.6199	NPC279189
Remote Similarity	0.6198	NPC474081
Remote Similarity	0.619	NPC23294
Remote Similarity	0.6182	NPC268534
Remote Similarity	0.6171	NPC238108
Remote Similarity	0.6168	NPC205946
Remote Similarity	0.6168	NPC174576
Remote Similarity	0.6166	NPC94174
Remote Similarity	0.6166	NPC474041
Remote Similarity	0.6166	NPC475761
Remote Similarity	0.6163	NPC243404
Remote Similarity	0.6159	NPC180207
Remote Similarity	0.6154	NPC141523
Remote Similarity	0.615	NPC189116
Remote Similarity	0.615	NPC67658
Remote Similarity	0.6145	NPC254698
Remote Similarity	0.614	NPC475735
Remote Similarity	0.6139	NPC170333
Remote Similarity	0.6139	NPC473358
Remote Similarity	0.6139	NPC471487
Remote Similarity	0.6136	NPC81137
Remote Similarity	0.6134	NPC283810
Remote Similarity	0.6133	NPC241392
Remote Similarity	0.6131	NPC250476
Remote Similarity	0.6127	NPC241263
Remote Similarity	0.6125	NPC59387
Remote Similarity	0.6121	NPC223189
Remote Similarity	0.612	NPC470710
Remote Similarity	0.6117	NPC15987
Remote Similarity	0.6117	NPC299582
Remote Similarity	0.6115	NPC224584
Remote Similarity	0.6111	NPC296085
Remote Similarity	0.6111	NPC71629
Remote Similarity	0.6108	NPC316282
Remote Similarity	0.6108	NPC226794
Remote Similarity	0.6105	NPC259017
Remote Similarity	0.6103	NPC288305
Remote Similarity	0.6102	NPC13696
Remote Similarity	0.6082	NPC231382
Remote Similarity	0.6076	NPC473372
Remote Similarity	0.6076	NPC54543
Remote Similarity	0.6075	NPC3207
Remote Similarity	0.6071	NPC33064
Remote Similarity	0.6067	NPC308197
Remote Similarity	0.6066	NPC469711
Remote Similarity	0.6062	NPC471743
Remote Similarity	0.6061	NPC179605
Remote Similarity	0.6061	NPC279385
Remote Similarity	0.6059	NPC209389
Remote Similarity	0.6059	NPC122235
Remote Similarity	0.6049	NPC317727
Remote Similarity	0.6037	NPC184527
Remote Similarity	0.6031	NPC9475
Remote Similarity	0.6028	NPC298449
Remote Similarity	0.6024	NPC103292
Remote Similarity	0.6024	NPC471486
Remote Similarity	0.6023	NPC196034
Remote Similarity	0.6023	NPC181527
Remote Similarity	0.6022	NPC160839
Remote Similarity	0.6022	NPC84426
Remote Similarity	0.602	NPC1820
Remote Similarity	0.6019	NPC247803
Remote Similarity	0.6013	NPC471495
Remote Similarity	0.6011	NPC264400
Remote Similarity	0.6011	NPC257763
Remote Similarity	0.601	NPC303225
Remote Similarity	0.6	NPC198160
Remote Similarity	0.5991	NPC474366
Remote Similarity	0.599	NPC470317
Remote Similarity	0.5989	NPC128877
Remote Similarity	0.5989	NPC315051
Remote Similarity	0.5988	NPC120251
Remote Similarity	0.5988	NPC474091
Remote Similarity	0.5988	NPC268348
Remote Similarity	0.5982	NPC175150
Remote Similarity	0.5982	NPC243633
Remote Similarity	0.5981	NPC133156
Remote Similarity	0.5977	NPC266425
Remote Similarity	0.5977	NPC474473
Remote Similarity	0.5976	NPC213414
Remote Similarity	0.597	NPC474059
Remote Similarity	0.5964	NPC233282
Remote Similarity	0.5963	NPC150239
Remote Similarity	0.5962	NPC218303
Remote Similarity	0.5957	NPC27904
Remote Similarity	0.595	NPC473815
Remote Similarity	0.5949	NPC303264
Remote Similarity	0.5944	NPC297322
Remote Similarity	0.5943	NPC473360
Remote Similarity	0.5943	NPC471328
Remote Similarity	0.5941	NPC322433
Remote Similarity	0.593	NPC472245
Remote Similarity	0.5928	NPC297186
Remote Similarity	0.5926	NPC211421
Remote Similarity	0.5926	NPC133470
Remote Similarity	0.5926	NPC289776
Remote Similarity	0.5926	NPC191863
Remote Similarity	0.5924	NPC226514
Remote Similarity	0.5924	NPC270918
Remote Similarity	0.5917	NPC105999
Remote Similarity	0.5912	NPC100551
Remote Similarity	0.5909	NPC471785
Remote Similarity	0.5907	NPC471648
Remote Similarity	0.5906	NPC305717
Remote Similarity	0.5904	NPC195262
Remote Similarity	0.5904	NPC188814
Remote Similarity	0.5902	NPC303214
Remote Similarity	0.5902	NPC242000
Remote Similarity	0.5896	NPC99280
Remote Similarity	0.5896	NPC100573
Remote Similarity	0.5896	NPC39679
Remote Similarity	0.5896	NPC90185
Remote Similarity	0.5896	NPC207873
Remote Similarity	0.5893	NPC143427
Remote Similarity	0.5893	NPC115159

Drug Structure

NPD1161 OpenBabel08201723592D 21 22 0 0 0 0 0 0 0 0999 V2000 1.7321 3.0000 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 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 0.8660 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 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 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 0.8660 0.5000 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 0.0000 -0.0000 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 2.5981 4.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 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 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 9 2 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 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	446.81
ALogP	1.5713
MLogP	2.23
XLogP	4.923
HDA	2
HBD	2
Rotatable Bonds	7
TPSA	49.33
RO5 Violation	0