NPASS drugs

Drug Information

Drug ID:	NPD971
Drug Name:
Molecular Formula:	C13H13BrN4S
Canonical SMILES:	Brc1ccc(nc1)NC(=NCCc1ccccn1)S
Standard InCHI:	InChI=1S/C13H13BrN4S/c14-10-4-5-12(17-9-10)18-13(19)16-8-6-11-3-1-2-7-15-11/h1-5,7,9H,6,8H2,(H2,16,17,18,19)
Standard InCHIKey:	HOCFDYZWQYGULA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD971

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	2478
0.1-0.2	14928
0.2-0.3	8974
0.3-0.4	2009
0.4-0.5	1399
0.5-0.6	863
0.6-0.7	225
0.7-0.8	14
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	0.7778	NPC253687
Intermediate Similarity	0.7714	NPC84268
Intermediate Similarity	0.7261	NPC316811
Intermediate Similarity	0.72	NPC245244
Intermediate Similarity	0.72	NPC146373
Intermediate Similarity	0.72	NPC307191
Intermediate Similarity	0.72	NPC166424
Intermediate Similarity	0.716	NPC280864
Intermediate Similarity	0.716	NPC17751
Intermediate Similarity	0.7152	NPC120070
Intermediate Similarity	0.7119	NPC108011
Intermediate Similarity	0.7032	NPC101165
Intermediate Similarity	0.7021	NPC231655
Intermediate Similarity	0.7011	NPC317054
Remote Similarity	0.6959	NPC274229
Remote Similarity	0.6923	NPC471322
Remote Similarity	0.6908	NPC27740
Remote Similarity	0.6901	NPC247987
Remote Similarity	0.6897	NPC82331
Remote Similarity	0.689	NPC316069
Remote Similarity	0.6886	NPC232798
Remote Similarity	0.6886	NPC141926
Remote Similarity	0.6882	NPC470204
Remote Similarity	0.6845	NPC34844
Remote Similarity	0.6842	NPC470203
Remote Similarity	0.6839	NPC97343
Remote Similarity	0.6818	NPC135488
Remote Similarity	0.6818	NPC280297
Remote Similarity	0.6797	NPC476322
Remote Similarity	0.6788	NPC143872
Remote Similarity	0.678	NPC474958
Remote Similarity	0.6761	NPC477611
Remote Similarity	0.6752	NPC282398
Remote Similarity	0.6732	NPC46358
Remote Similarity	0.6714	NPC83987
Remote Similarity	0.6686	NPC122141
Remote Similarity	0.6667	NPC195507
Remote Similarity	0.6667	NPC2165
Remote Similarity	0.6649	NPC231536
Remote Similarity	0.6627	NPC470233
Remote Similarity	0.6623	NPC91958
Remote Similarity	0.661	NPC54214
Remote Similarity	0.6605	NPC105127
Remote Similarity	0.6601	NPC182570
Remote Similarity	0.6601	NPC48564
Remote Similarity	0.6601	NPC265605
Remote Similarity	0.6587	NPC63545
Remote Similarity	0.6582	NPC476131
Remote Similarity	0.6578	NPC477167
Remote Similarity	0.6578	NPC477166
Remote Similarity	0.6578	NPC473342
Remote Similarity	0.6578	NPC304187
Remote Similarity	0.6552	NPC225018
Remote Similarity	0.655	NPC476219
Remote Similarity	0.6548	NPC201380
Remote Similarity	0.6548	NPC179787
Remote Similarity	0.6548	NPC469811
Remote Similarity	0.6543	NPC96102
Remote Similarity	0.6543	NPC188821
Remote Similarity	0.6543	NPC216159
Remote Similarity	0.6543	NPC474180
Remote Similarity	0.6541	NPC69914
Remote Similarity	0.6531	NPC27802
Remote Similarity	0.6527	NPC86288
Remote Similarity	0.6527	NPC204141
Remote Similarity	0.6524	NPC110126
Remote Similarity	0.6514	NPC149265
Remote Similarity	0.6513	NPC143603
Remote Similarity	0.651	NPC473901
Remote Similarity	0.6509	NPC321911
Remote Similarity	0.6503	NPC84911
Remote Similarity	0.6503	NPC125746
Remote Similarity	0.65	NPC256893
Remote Similarity	0.65	NPC82295
Remote Similarity	0.6497	NPC75999
Remote Similarity	0.6454	NPC213774
Remote Similarity	0.645	NPC471957
Remote Similarity	0.6447	NPC240136
Remote Similarity	0.6447	NPC471402
Remote Similarity	0.6447	NPC297486
Remote Similarity	0.6442	NPC261195
Remote Similarity	0.6442	NPC29886
Remote Similarity	0.6441	NPC49217
Remote Similarity	0.6438	NPC76540
Remote Similarity	0.6433	NPC470823
Remote Similarity	0.6424	NPC73767
Remote Similarity	0.6417	NPC472289
Remote Similarity	0.6415	NPC89490
Remote Similarity	0.6406	NPC474389
Remote Similarity	0.6402	NPC314102
Remote Similarity	0.6402	NPC251722
Remote Similarity	0.6395	NPC325903
Remote Similarity	0.6392	NPC469308
Remote Similarity	0.6391	NPC288838
Remote Similarity	0.6386	NPC469780
Remote Similarity	0.6386	NPC469761
Remote Similarity	0.6386	NPC279081
Remote Similarity	0.6386	NPC469783
Remote Similarity	0.6386	NPC469767
Remote Similarity	0.6386	NPC469768
Remote Similarity	0.6386	NPC469779
Remote Similarity	0.6386	NPC469784
Remote Similarity	0.6375	NPC329896
Remote Similarity	0.6375	NPC475090
Remote Similarity	0.6375	NPC475105
Remote Similarity	0.6374	NPC40070
Remote Similarity	0.6358	NPC476297
Remote Similarity	0.6353	NPC114209
Remote Similarity	0.6347	NPC469766
Remote Similarity	0.6346	NPC329825
Remote Similarity	0.6337	NPC216713
Remote Similarity	0.6333	NPC476421
Remote Similarity	0.6333	NPC235843
Remote Similarity	0.6333	NPC28096
Remote Similarity	0.6333	NPC201634
Remote Similarity	0.6333	NPC226835
Remote Similarity	0.6333	NPC227489
Remote Similarity	0.6331	NPC285731
Remote Similarity	0.6328	NPC206148
Remote Similarity	0.6325	NPC315348
Remote Similarity	0.6325	NPC32002
Remote Similarity	0.6322	NPC476464
Remote Similarity	0.6319	NPC136441
Remote Similarity	0.6316	NPC282531
Remote Similarity	0.6316	NPC2272
Remote Similarity	0.631	NPC190296
Remote Similarity	0.6306	NPC290094
Remote Similarity	0.6301	NPC138842
Remote Similarity	0.6289	NPC19696
Remote Similarity	0.6289	NPC136957
Remote Similarity	0.6287	NPC230002
Remote Similarity	0.6286	NPC236711
Remote Similarity	0.6286	NPC469897
Remote Similarity	0.6279	NPC53947
Remote Similarity	0.6269	NPC475286
Remote Similarity	0.6269	NPC174281
Remote Similarity	0.6265	NPC169433
Remote Similarity	0.6258	NPC11863
Remote Similarity	0.625	NPC300238
Remote Similarity	0.625	NPC471311
Remote Similarity	0.625	NPC471313
Remote Similarity	0.625	NPC265710
Remote Similarity	0.6242	NPC56856
Remote Similarity	0.6236	NPC317105
Remote Similarity	0.6235	NPC159856
Remote Similarity	0.6235	NPC314372
Remote Similarity	0.6228	NPC88097
Remote Similarity	0.6216	NPC16659
Remote Similarity	0.6215	NPC44773
Remote Similarity	0.6215	NPC215584
Remote Similarity	0.6207	NPC200214
Remote Similarity	0.6196	NPC240088
Remote Similarity	0.6196	NPC473380
Remote Similarity	0.6196	NPC324611
Remote Similarity	0.6193	NPC167635
Remote Similarity	0.6193	NPC193740
Remote Similarity	0.6188	NPC169625
Remote Similarity	0.6188	NPC202957
Remote Similarity	0.6182	NPC198988
Remote Similarity	0.6171	NPC75135
Remote Similarity	0.6163	NPC470111
Remote Similarity	0.6162	NPC276540
Remote Similarity	0.6162	NPC233050
Remote Similarity	0.6158	NPC56765
Remote Similarity	0.6158	NPC473218
Remote Similarity	0.6158	NPC470702
Remote Similarity	0.6154	NPC476454
Remote Similarity	0.615	NPC470323
Remote Similarity	0.6145	NPC325252
Remote Similarity	0.6145	NPC328029
Remote Similarity	0.6144	NPC143156
Remote Similarity	0.6141	NPC280852
Remote Similarity	0.6136	NPC74357
Remote Similarity	0.6134	NPC48117
Remote Similarity	0.6134	NPC476526
Remote Similarity	0.6134	NPC329765
Remote Similarity	0.6127	NPC470703
Remote Similarity	0.6124	NPC473706
Remote Similarity	0.6121	NPC935
Remote Similarity	0.6121	NPC267078
Remote Similarity	0.6119	NPC116555
Remote Similarity	0.6118	NPC42483
Remote Similarity	0.6111	NPC313823
Remote Similarity	0.6108	NPC150259
Remote Similarity	0.6102	NPC216643
Remote Similarity	0.6096	NPC275292
Remote Similarity	0.6096	NPC243381
Remote Similarity	0.6095	NPC59084
Remote Similarity	0.6095	NPC115611
Remote Similarity	0.6093	NPC474357
Remote Similarity	0.6092	NPC105818
Remote Similarity	0.6092	NPC24678
Remote Similarity	0.6087	NPC471579
Remote Similarity	0.6071	NPC104049
Remote Similarity	0.6069	NPC21605
Remote Similarity	0.6067	NPC92796
Remote Similarity	0.6067	NPC135141
Remote Similarity	0.6065	NPC148140
Remote Similarity	0.6059	NPC63157
Remote Similarity	0.6059	NPC473868

Drug Structure

NPD971 OpenBabel08201723592D 21 22 0 0 0 0 0 0 0 0999 V2000 4.3301 -2.5000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 0.0000 -1.0000 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 3.4641 -1.0000 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 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 7 1 0 0 0 0 3 11 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 15 2 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 3 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC012883
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5327620
ChEBI
CAS Number

Drug Properties

Molecular Weight	336.00
ALogP	0.941
MLogP	2.23
XLogP	3.824
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	88.97
RO5 Violation	0