NPASS drugs

Drug Information

Drug ID:	NPD1472
Drug Name:
Molecular Formula:	C14H9BrN6O
Canonical SMILES:	N#Cc1ccc(c2c1[nH]nn2)NC(=Nc1ccccc1Br)O
Standard InCHI:	InChI=1S/C14H9BrN6O/c15-9-3-1-2-4-10(9)17-14(22)18-11-6-5-8(7-16)12-13(11)20-21-19-12/h1-6H,(H2,17,18,22)(H,19,20,21)
Standard InCHIKey:	SEDUMQWZEOMXSO-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1472

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	952
0.1-0.2	11429
0.2-0.3	12988
0.3-0.4	3040
0.4-0.5	1661
0.5-0.6	757
0.6-0.7	63
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	0.6647	NPC284635
Remote Similarity	0.661	NPC114209
Remote Similarity	0.6576	NPC247987
Remote Similarity	0.6556	NPC232798
Remote Similarity	0.6541	NPC317031
Remote Similarity	0.651	NPC307191
Remote Similarity	0.6452	NPC274229
Remote Similarity	0.6443	NPC108011
Remote Similarity	0.6402	NPC82331
Remote Similarity	0.6364	NPC115611
Remote Similarity	0.6349	NPC97343
Remote Similarity	0.6324	NPC300238
Remote Similarity	0.6302	NPC474958
Remote Similarity	0.6279	NPC179365
Remote Similarity	0.6277	NPC280864
Remote Similarity	0.6277	NPC17751
Remote Similarity	0.6272	NPC250361
Remote Similarity	0.6222	NPC204141
Remote Similarity	0.6209	NPC2272
Remote Similarity	0.6209	NPC288445
Remote Similarity	0.6203	NPC470204
Remote Similarity	0.6201	NPC42483
Remote Similarity	0.6199	NPC473762
Remote Similarity	0.6193	NPC125746
Remote Similarity	0.6178	NPC24060
Remote Similarity	0.617	NPC470203
Remote Similarity	0.6166	NPC471579
Remote Similarity	0.6163	NPC473587
Remote Similarity	0.6158	NPC109447
Remote Similarity	0.6154	NPC477134
Remote Similarity	0.6131	NPC41174
Remote Similarity	0.6127	NPC475428
Remote Similarity	0.6119	NPC231536
Remote Similarity	0.6117	NPC122141
Remote Similarity	0.6114	NPC477611
Remote Similarity	0.6108	NPC141926
Remote Similarity	0.6099	NPC63545
Remote Similarity	0.6099	NPC316069
Remote Similarity	0.6092	NPC475450
Remote Similarity	0.6085	NPC253687
Remote Similarity	0.608	NPC198988
Remote Similarity	0.6075	NPC34844
Remote Similarity	0.6066	NPC469811
Remote Similarity	0.6066	NPC179787
Remote Similarity	0.6066	NPC201380
Remote Similarity	0.6059	NPC473342
Remote Similarity	0.6059	NPC477166
Remote Similarity	0.6059	NPC304187
Remote Similarity	0.6059	NPC477167
Remote Similarity	0.6057	NPC473930
Remote Similarity	0.6053	NPC317105
Remote Similarity	0.6045	NPC325252
Remote Similarity	0.6045	NPC216159
Remote Similarity	0.6043	NPC184476
Remote Similarity	0.6034	NPC312092
Remote Similarity	0.6034	NPC22079
Remote Similarity	0.6033	NPC321911
Remote Similarity	0.6033	NPC124005
Remote Similarity	0.6022	NPC325903
Remote Similarity	0.6	NPC230002
Remote Similarity	0.6	NPC225018
Remote Similarity	0.6	NPC279081
Remote Similarity	0.6	NPC280297
Remote Similarity	0.5989	NPC242556
Remote Similarity	0.5979	NPC6436
Remote Similarity	0.5967	NPC88121
Remote Similarity	0.5956	NPC470440
Remote Similarity	0.5955	NPC218268
Remote Similarity	0.5951	NPC474180
Remote Similarity	0.5951	NPC188821
Remote Similarity	0.5949	NPC252572
Remote Similarity	0.5944	NPC88097
Remote Similarity	0.5938	NPC2165
Remote Similarity	0.5938	NPC195507
Remote Similarity	0.5934	NPC190296
Remote Similarity	0.5933	NPC205254
Remote Similarity	0.5933	NPC23420
Remote Similarity	0.5933	NPC303820
Remote Similarity	0.5933	NPC106771
Remote Similarity	0.5926	NPC236711
Remote Similarity	0.5924	NPC143872
Remote Similarity	0.5924	NPC129042
Remote Similarity	0.5922	NPC195314
Remote Similarity	0.5907	NPC49217
Remote Similarity	0.5905	NPC52909
Remote Similarity	0.5905	NPC475935
Remote Similarity	0.5905	NPC94211
Remote Similarity	0.5904	NPC476219
Remote Similarity	0.5904	NPC38736
Remote Similarity	0.5904	NPC476297
Remote Similarity	0.5896	NPC470505
Remote Similarity	0.5885	NPC162799
Remote Similarity	0.5885	NPC271734
Remote Similarity	0.5879	NPC88110
Remote Similarity	0.587	NPC314372
Remote Similarity	0.587	NPC159856
Remote Similarity	0.5867	NPC64055
Remote Similarity	0.586	NPC37548
Remote Similarity	0.5853	NPC470702
Remote Similarity	0.5853	NPC473218
Remote Similarity	0.5842	NPC299594
Remote Similarity	0.5837	NPC474389
Remote Similarity	0.5833	NPC105127
Remote Similarity	0.5829	NPC33421
Remote Similarity	0.5826	NPC470703
Remote Similarity	0.5824	NPC59084
Remote Similarity	0.5818	NPC314141
Remote Similarity	0.5812	NPC135141
Remote Similarity	0.5812	NPC92796
Remote Similarity	0.581	NPC201266
Remote Similarity	0.581	NPC268744
Remote Similarity	0.581	NPC475914
Remote Similarity	0.581	NPC153123
Remote Similarity	0.581	NPC237414
Remote Similarity	0.581	NPC220797
Remote Similarity	0.581	NPC474318
Remote Similarity	0.5806	NPC471957
Remote Similarity	0.5803	NPC149265
Remote Similarity	0.5792	NPC63157
Remote Similarity	0.5792	NPC21429
Remote Similarity	0.5792	NPC473868
Remote Similarity	0.5782	NPC166209
Remote Similarity	0.5782	NPC269203
Remote Similarity	0.5782	NPC13456
Remote Similarity	0.5782	NPC77241
Remote Similarity	0.5781	NPC44773
Remote Similarity	0.5781	NPC215584
Remote Similarity	0.5781	NPC473320
Remote Similarity	0.5778	NPC96102
Remote Similarity	0.5777	NPC243716
Remote Similarity	0.5775	NPC161550
Remote Similarity	0.5769	NPC110126
Remote Similarity	0.5765	NPC194411
Remote Similarity	0.5765	NPC280548
Remote Similarity	0.5764	NPC267078
Remote Similarity	0.5764	NPC476341
Remote Similarity	0.5764	NPC935
Remote Similarity	0.5759	NPC76982
Remote Similarity	0.5753	NPC478186
Remote Similarity	0.5753	NPC288838
Remote Similarity	0.5751	NPC16667
Remote Similarity	0.5749	NPC272458
Remote Similarity	0.5749	NPC143156
Remote Similarity	0.5746	NPC84911
Remote Similarity	0.5745	NPC105818
Remote Similarity	0.5745	NPC24678
Remote Similarity	0.5739	NPC474357
Remote Similarity	0.5738	NPC2949
Remote Similarity	0.5737	NPC470507
Remote Similarity	0.5737	NPC471458
Remote Similarity	0.573	NPC82295
Remote Similarity	0.5729	NPC121903
Remote Similarity	0.5729	NPC475990
Remote Similarity	0.5729	NPC221786
Remote Similarity	0.5729	NPC474880
Remote Similarity	0.5728	NPC473761
Remote Similarity	0.5722	NPC470111
Remote Similarity	0.5722	NPC472587
Remote Similarity	0.5722	NPC21605
Remote Similarity	0.5721	NPC470323
Remote Similarity	0.5714	NPC216713
Remote Similarity	0.5714	NPC476950
Remote Similarity	0.5707	NPC285469
Remote Similarity	0.5707	NPC288074
Remote Similarity	0.5707	NPC141353
Remote Similarity	0.5706	NPC302790
Remote Similarity	0.5706	NPC54102
Remote Similarity	0.5706	NPC162689
Remote Similarity	0.5702	NPC156003
Remote Similarity	0.5699	NPC229173
Remote Similarity	0.5693	NPC314394
Remote Similarity	0.5691	NPC282531
Remote Similarity	0.5691	NPC29886
Remote Similarity	0.5691	NPC187951
Remote Similarity	0.5691	NPC261195
Remote Similarity	0.569	NPC122718
Remote Similarity	0.5684	NPC469763
Remote Similarity	0.5684	NPC469760
Remote Similarity	0.5684	NPC469786
Remote Similarity	0.5684	NPC25008
Remote Similarity	0.5684	NPC73952
Remote Similarity	0.5684	NPC259644
Remote Similarity	0.5684	NPC469765
Remote Similarity	0.5683	NPC73767
Remote Similarity	0.5678	NPC275305
Remote Similarity	0.5678	NPC297034
Remote Similarity	0.5678	NPC37423
Remote Similarity	0.5678	NPC317054
Remote Similarity	0.5677	NPC286427
Remote Similarity	0.5676	NPC173344
Remote Similarity	0.5672	NPC233050
Remote Similarity	0.5672	NPC276540
Remote Similarity	0.5672	NPC265710
Remote Similarity	0.5665	NPC48938
Remote Similarity	0.5661	NPC53947
Remote Similarity	0.5654	NPC80597
Remote Similarity	0.5654	NPC211572
Remote Similarity	0.5654	NPC120070
Remote Similarity	0.5654	NPC212376
Remote Similarity	0.5654	NPC70922

Drug Structure

NPD1472 OpenBabel08211700192D 25 27 0 0 0 0 0 0 0 0999 V2000 -3.9937 -0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 0.4173 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9937 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -0.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -3.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9345 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1277 -2.5827 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 -0.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -1.5827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 -3.0827 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 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 -2.2617 -3.0827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5296 -4.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6637 0.6386 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -4.0827 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 16 3 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 17 2 3 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000975
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9841667
ChEBI
CAS Number

Drug Properties

Molecular Weight	356.00
ALogP	0.4286
MLogP	2.12
XLogP	3.806
HDA	7
HBD	3
Rotatable Bonds	5
TPSA	109.98
RO5 Violation	0