NPASS drugs

Drug Information

Drug ID:	NPD1194
Drug Name:	BCX-1470
Molecular Formula:	C14H10N2O2S2
Canonical SMILES:	NC(=N)c1cc2c(s1)cc(cc2)OC(=O)c1cccs1
Standard InCHI:	InChI=1S/C14H10N2O2S2/c15-13(16)12-6-8-3-4-9(7-11(8)20-12)18-14(17)10-2-1-5-19-10/h1-7H,(H3,15,16)
Standard InCHIKey:	OTGQTQBPQCRNRG-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1194

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	267
0.1-0.2	2634
0.2-0.3	8537
0.3-0.4	3902
0.4-0.5	11378
0.5-0.6	4143
0.6-0.7	29
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	0.6754	NPC149571
Remote Similarity	0.6335	NPC470860
Remote Similarity	0.6257	NPC17760
Remote Similarity	0.6211	NPC221877
Remote Similarity	0.6193	NPC160747
Remote Similarity	0.619	NPC470008
Remote Similarity	0.6185	NPC169766
Remote Similarity	0.6182	NPC246214
Remote Similarity	0.6163	NPC477645
Remote Similarity	0.6158	NPC108847
Remote Similarity	0.6131	NPC472888
Remote Similarity	0.6126	NPC206941
Remote Similarity	0.6121	NPC264976
Remote Similarity	0.6101	NPC259554
Remote Similarity	0.6096	NPC473194
Remote Similarity	0.6095	NPC107846
Remote Similarity	0.608	NPC307682
Remote Similarity	0.6069	NPC475092
Remote Similarity	0.6061	NPC293424
Remote Similarity	0.6061	NPC206007
Remote Similarity	0.6051	NPC474902
Remote Similarity	0.6045	NPC471316
Remote Similarity	0.6024	NPC137710
Remote Similarity	0.6023	NPC196708
Remote Similarity	0.6022	NPC473778
Remote Similarity	0.6021	NPC145990
Remote Similarity	0.6012	NPC66246
Remote Similarity	0.6012	NPC170546
Remote Similarity	0.6	NPC266425
Remote Similarity	0.5989	NPC189908
Remote Similarity	0.5988	NPC230951
Remote Similarity	0.5979	NPC473193
Remote Similarity	0.5977	NPC282230
Remote Similarity	0.5977	NPC183348
Remote Similarity	0.5976	NPC291189
Remote Similarity	0.5976	NPC69403
Remote Similarity	0.5976	NPC220540
Remote Similarity	0.5965	NPC88403
Remote Similarity	0.5962	NPC307425
Remote Similarity	0.5954	NPC50583
Remote Similarity	0.595	NPC235194
Remote Similarity	0.5949	NPC128730
Remote Similarity	0.5943	NPC470392
Remote Similarity	0.5943	NPC196979
Remote Similarity	0.5943	NPC15083
Remote Similarity	0.5943	NPC470976
Remote Similarity	0.5943	NPC470977
Remote Similarity	0.5941	NPC11799
Remote Similarity	0.5941	NPC141252
Remote Similarity	0.5939	NPC20395
Remote Similarity	0.5934	NPC254010
Remote Similarity	0.593	NPC141059
Remote Similarity	0.5926	NPC23332
Remote Similarity	0.5915	NPC252004
Remote Similarity	0.5912	NPC176971
Remote Similarity	0.5912	NPC262635
Remote Similarity	0.5912	NPC1065
Remote Similarity	0.5906	NPC221798
Remote Similarity	0.5906	NPC89630
Remote Similarity	0.5904	NPC45104
Remote Similarity	0.5902	NPC313036
Remote Similarity	0.5897	NPC107101
Remote Similarity	0.5886	NPC23908
Remote Similarity	0.5882	NPC311219
Remote Similarity	0.5879	NPC51345
Remote Similarity	0.5876	NPC473196
Remote Similarity	0.5875	NPC157473
Remote Similarity	0.5875	NPC151530
Remote Similarity	0.5872	NPC165556
Remote Similarity	0.5872	NPC52035
Remote Similarity	0.5872	NPC470858
Remote Similarity	0.5872	NPC83301
Remote Similarity	0.587	NPC290404
Remote Similarity	0.5868	NPC32298
Remote Similarity	0.5866	NPC163029
Remote Similarity	0.5864	NPC183648
Remote Similarity	0.5849	NPC139891
Remote Similarity	0.5849	NPC473855
Remote Similarity	0.5849	NPC257511
Remote Similarity	0.5848	NPC65735
Remote Similarity	0.5848	NPC188377
Remote Similarity	0.5838	NPC208584
Remote Similarity	0.5838	NPC475236
Remote Similarity	0.5838	NPC8467
Remote Similarity	0.5833	NPC241086
Remote Similarity	0.5833	NPC318984
Remote Similarity	0.5833	NPC54243
Remote Similarity	0.5833	NPC318028
Remote Similarity	0.5833	NPC4898
Remote Similarity	0.5833	NPC35744
Remote Similarity	0.5833	NPC472883
Remote Similarity	0.5833	NPC259800
Remote Similarity	0.5833	NPC328137
Remote Similarity	0.5833	NPC282087
Remote Similarity	0.5833	NPC61779
Remote Similarity	0.5833	NPC317741
Remote Similarity	0.5829	NPC473019
Remote Similarity	0.5828	NPC233238
Remote Similarity	0.5823	NPC179686
Remote Similarity	0.5819	NPC132308
Remote Similarity	0.5819	NPC472882
Remote Similarity	0.5818	NPC32356
Remote Similarity	0.5815	NPC313414
Remote Similarity	0.5815	NPC166858
Remote Similarity	0.5815	NPC51146
Remote Similarity	0.5813	NPC329731
Remote Similarity	0.581	NPC66705
Remote Similarity	0.5808	NPC469954
Remote Similarity	0.5808	NPC217423
Remote Similarity	0.5806	NPC470019
Remote Similarity	0.5806	NPC214239
Remote Similarity	0.5805	NPC37512
Remote Similarity	0.5802	NPC234639
Remote Similarity	0.5801	NPC62735
Remote Similarity	0.5795	NPC109778
Remote Similarity	0.5787	NPC176304
Remote Similarity	0.5787	NPC473245
Remote Similarity	0.5787	NPC70840
Remote Similarity	0.5786	NPC283546
Remote Similarity	0.5783	NPC188907
Remote Similarity	0.578	NPC2771
Remote Similarity	0.5778	NPC223616
Remote Similarity	0.5771	NPC2401
Remote Similarity	0.5771	NPC2596
Remote Similarity	0.5767	NPC25067
Remote Similarity	0.5767	NPC88868
Remote Similarity	0.5767	NPC231251
Remote Similarity	0.5758	NPC26524
Remote Similarity	0.5754	NPC209858
Remote Similarity	0.5753	NPC246903
Remote Similarity	0.575	NPC473393
Remote Similarity	0.5749	NPC316062
Remote Similarity	0.5747	NPC474476
Remote Similarity	0.5746	NPC197239
Remote Similarity	0.5746	NPC326860
Remote Similarity	0.5745	NPC266743
Remote Similarity	0.5741	NPC291837
Remote Similarity	0.574	NPC43275
Remote Similarity	0.5739	NPC238309
Remote Similarity	0.5739	NPC939
Remote Similarity	0.5738	NPC254994
Remote Similarity	0.5735	NPC4910
Remote Similarity	0.5732	NPC57879
Remote Similarity	0.5731	NPC314329
Remote Similarity	0.573	NPC105541
Remote Similarity	0.5729	NPC315631
Remote Similarity	0.5728	NPC475411
Remote Similarity	0.5722	NPC204592
Remote Similarity	0.5714	NPC88445
Remote Similarity	0.5714	NPC103001
Remote Similarity	0.5714	NPC22783
Remote Similarity	0.5714	NPC326447
Remote Similarity	0.5714	NPC85059
Remote Similarity	0.5714	NPC240664
Remote Similarity	0.5707	NPC41326
Remote Similarity	0.5707	NPC470856
Remote Similarity	0.5706	NPC86774
Remote Similarity	0.5706	NPC327457
Remote Similarity	0.5706	NPC149545
Remote Similarity	0.5706	NPC474874
Remote Similarity	0.5706	NPC263835
Remote Similarity	0.57	NPC476236
Remote Similarity	0.57	NPC472474
Remote Similarity	0.57	NPC469964
Remote Similarity	0.5699	NPC132771
Remote Similarity	0.5699	NPC261484
Remote Similarity	0.5699	NPC247221
Remote Similarity	0.5699	NPC290038
Remote Similarity	0.5691	NPC74539
Remote Similarity	0.5691	NPC304443
Remote Similarity	0.5691	NPC472881
Remote Similarity	0.5689	NPC160179
Remote Similarity	0.5689	NPC28054
Remote Similarity	0.5689	NPC296526
Remote Similarity	0.5687	NPC2518
Remote Similarity	0.5687	NPC109637
Remote Similarity	0.5687	NPC38209
Remote Similarity	0.5684	NPC191104
Remote Similarity	0.5684	NPC320751
Remote Similarity	0.5684	NPC58661
Remote Similarity	0.5682	NPC125887
Remote Similarity	0.568	NPC187547
Remote Similarity	0.568	NPC96705
Remote Similarity	0.568	NPC21831
Remote Similarity	0.568	NPC265547
Remote Similarity	0.568	NPC152306
Remote Similarity	0.5676	NPC80928
Remote Similarity	0.5674	NPC104854
Remote Similarity	0.5673	NPC115859
Remote Similarity	0.5671	NPC473809
Remote Similarity	0.567	NPC76458
Remote Similarity	0.567	NPC82733
Remote Similarity	0.5665	NPC93730
Remote Similarity	0.5665	NPC473942
Remote Similarity	0.5663	NPC109241
Remote Similarity	0.5663	NPC303522
Remote Similarity	0.5661	NPC24193
Remote Similarity	0.5661	NPC127827
Remote Similarity	0.5659	NPC472516
Remote Similarity	0.5659	NPC471653

Drug Structure

NPD1194 OpenBabel08211700192D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.3060 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9970 -0.8904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 0.0607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 0.9706 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 1.8366 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6720 -2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6150 -0.8904 0.0000 S 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 2.9945 0.1045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9945 1.8366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 2.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 10 2 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 11 2 0 0 0 0 9 18 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003668
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	302.02
ALogP	0.6135
MLogP	2.34
XLogP	3.596
HDA	3
HBD	2
Rotatable Bonds	5
TPSA	132.65
RO5 Violation	0