NPASS drugs

Drug Information

Drug ID:	NPD2735
Drug Name:
Molecular Formula:	C18H13N7S
Canonical SMILES:	Cn1ncc(c1)c1ccc2n(n1)c(nn2)Sc1cccc2c1cccn2
Standard InCHI:	InChI=1S/C18H13N7S/c1-24-11-12(10-20-24)14-7-8-17-21-22-18(25(17)23-14)26-16-6-2-5-15-13(16)4-3-9-19-15/h2-11H,1H3
Standard InCHIKey:	DLQHWTQHNQBZRQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2735

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	1403
0.1-0.2	11913
0.2-0.3	12856
0.3-0.4	2115
0.4-0.5	1610
0.5-0.6	861
0.6-0.7	129
0.7-0.8	3
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	0.7273	NPC469308
Intermediate Similarity	0.7121	NPC471579
Intermediate Similarity	0.7035	NPC317054
Remote Similarity	0.6897	NPC164228
Remote Similarity	0.6773	NPC147810
Remote Similarity	0.6683	NPC317105
Remote Similarity	0.6667	NPC173344
Remote Similarity	0.6649	NPC40070
Remote Similarity	0.6637	NPC149014
Remote Similarity	0.6579	NPC77022
Remote Similarity	0.6569	NPC39092
Remote Similarity	0.6565	NPC130570
Remote Similarity	0.655	NPC470203
Remote Similarity	0.655	NPC216221
Remote Similarity	0.6528	NPC86288
Remote Similarity	0.6505	NPC280852
Remote Similarity	0.65	NPC470204
Remote Similarity	0.6495	NPC288838
Remote Similarity	0.648	NPC53947
Remote Similarity	0.6432	NPC472289
Remote Similarity	0.6421	NPC314102
Remote Similarity	0.6421	NPC251722
Remote Similarity	0.6418	NPC122141
Remote Similarity	0.64	NPC216643
Remote Similarity	0.639	NPC91895
Remote Similarity	0.6386	NPC225018
Remote Similarity	0.6384	NPC116555
Remote Similarity	0.6382	NPC476219
Remote Similarity	0.6376	NPC267811
Remote Similarity	0.6364	NPC470233
Remote Similarity	0.6364	NPC470823
Remote Similarity	0.6359	NPC285731
Remote Similarity	0.6339	NPC46358
Remote Similarity	0.6332	NPC325903
Remote Similarity	0.6332	NPC138842
Remote Similarity	0.6327	NPC143872
Remote Similarity	0.6326	NPC231536
Remote Similarity	0.6324	NPC75999
Remote Similarity	0.6313	NPC148592
Remote Similarity	0.6311	NPC66699
Remote Similarity	0.63	NPC120070
Remote Similarity	0.6298	NPC297034
Remote Similarity	0.6294	NPC470111
Remote Similarity	0.6294	NPC201380
Remote Similarity	0.6294	NPC179787
Remote Similarity	0.6281	NPC216713
Remote Similarity	0.6279	NPC255909
Remote Similarity	0.6279	NPC103119
Remote Similarity	0.6267	NPC175916
Remote Similarity	0.6263	NPC321911
Remote Similarity	0.6256	NPC215584
Remote Similarity	0.6256	NPC44773
Remote Similarity	0.625	NPC150259
Remote Similarity	0.6244	NPC63545
Remote Similarity	0.6238	NPC316910
Remote Similarity	0.6237	NPC476140
Remote Similarity	0.6228	NPC124636
Remote Similarity	0.6214	NPC49217
Remote Similarity	0.6212	NPC471957
Remote Similarity	0.6212	NPC469811
Remote Similarity	0.6207	NPC92796
Remote Similarity	0.6207	NPC135141
Remote Similarity	0.6201	NPC193370
Remote Similarity	0.6186	NPC110126
Remote Similarity	0.6179	NPC16659
Remote Similarity	0.6176	NPC229173
Remote Similarity	0.6173	NPC20144
Remote Similarity	0.6166	NPC84911
Remote Similarity	0.6166	NPC105127
Remote Similarity	0.6154	NPC469784
Remote Similarity	0.6154	NPC469767
Remote Similarity	0.6154	NPC469761
Remote Similarity	0.6154	NPC469779
Remote Similarity	0.6154	NPC469768
Remote Similarity	0.6154	NPC469780
Remote Similarity	0.6154	NPC469783
Remote Similarity	0.615	NPC307191
Remote Similarity	0.6139	NPC476297
Remote Similarity	0.6134	NPC169433
Remote Similarity	0.6132	NPC265710
Remote Similarity	0.613	NPC471603
Remote Similarity	0.6127	NPC474791
Remote Similarity	0.6122	NPC469766
Remote Similarity	0.6117	NPC478182
Remote Similarity	0.6114	NPC261195
Remote Similarity	0.6114	NPC96102
Remote Similarity	0.6114	NPC29886
Remote Similarity	0.6111	NPC204141
Remote Similarity	0.6109	NPC315822
Remote Similarity	0.6103	NPC73767
Remote Similarity	0.6095	NPC477611
Remote Similarity	0.6093	NPC108011
Remote Similarity	0.6089	NPC161108
Remote Similarity	0.6089	NPC200214
Remote Similarity	0.6087	NPC195507
Remote Similarity	0.6087	NPC2165
Remote Similarity	0.6085	NPC240088
Remote Similarity	0.6085	NPC473380
Remote Similarity	0.6082	NPC125746
Remote Similarity	0.6081	NPC272483
Remote Similarity	0.6078	NPC236711
Remote Similarity	0.6073	NPC82295
Remote Similarity	0.6058	NPC470323
Remote Similarity	0.6058	NPC56233
Remote Similarity	0.6054	NPC182570
Remote Similarity	0.6054	NPC265605
Remote Similarity	0.6054	NPC48564
Remote Similarity	0.6053	NPC476131
Remote Similarity	0.605	NPC114209
Remote Similarity	0.6049	NPC56765
Remote Similarity	0.6049	NPC477591
Remote Similarity	0.6049	NPC293487
Remote Similarity	0.6049	NPC475990
Remote Similarity	0.6049	NPC221786
Remote Similarity	0.6049	NPC474880
Remote Similarity	0.6048	NPC201634
Remote Similarity	0.6039	NPC478184
Remote Similarity	0.6034	NPC253987
Remote Similarity	0.6033	NPC935
Remote Similarity	0.6033	NPC267078
Remote Similarity	0.6029	NPC476464
Remote Similarity	0.6021	NPC69914
Remote Similarity	0.6019	NPC208060
Remote Similarity	0.601	NPC190296
Remote Similarity	0.6009	NPC59269
Remote Similarity	0.6009	NPC157583
Remote Similarity	0.6009	NPC248454
Remote Similarity	0.6008	NPC474357
Remote Similarity	0.6	NPC469897
Remote Similarity	0.6	NPC164664
Remote Similarity	0.6	NPC474897
Remote Similarity	0.6	NPC477891
Remote Similarity	0.599	NPC279081
Remote Similarity	0.599	NPC284635
Remote Similarity	0.599	NPC101165
Remote Similarity	0.5983	NPC19170
Remote Similarity	0.5983	NPC62995
Remote Similarity	0.5981	NPC478183
Remote Similarity	0.597	NPC21605
Remote Similarity	0.5958	NPC103687
Remote Similarity	0.5958	NPC132631
Remote Similarity	0.5957	NPC476322
Remote Similarity	0.5952	NPC278874
Remote Similarity	0.5951	NPC51054
Remote Similarity	0.595	NPC314372
Remote Similarity	0.5939	NPC104483
Remote Similarity	0.5939	NPC88097
Remote Similarity	0.5933	NPC17751
Remote Similarity	0.5933	NPC280864
Remote Similarity	0.5922	NPC129721
Remote Similarity	0.5922	NPC286427
Remote Similarity	0.5917	NPC308931
Remote Similarity	0.5917	NPC99939
Remote Similarity	0.5917	NPC15102
Remote Similarity	0.5913	NPC478185
Remote Similarity	0.5913	NPC253687
Remote Similarity	0.5911	NPC24678
Remote Similarity	0.5911	NPC105818
Remote Similarity	0.5909	NPC115611
Remote Similarity	0.5909	NPC297862
Remote Similarity	0.5909	NPC59084
Remote Similarity	0.5909	NPC230002
Remote Similarity	0.5899	NPC471609
Remote Similarity	0.5899	NPC163055
Remote Similarity	0.5897	NPC198988
Remote Similarity	0.5897	NPC282247
Remote Similarity	0.5896	NPC82331
Remote Similarity	0.5896	NPC476688
Remote Similarity	0.5896	NPC476686
Remote Similarity	0.5896	NPC105758
Remote Similarity	0.5894	NPC318065
Remote Similarity	0.5894	NPC41257
Remote Similarity	0.5894	NPC300238
Remote Similarity	0.5894	NPC206819
Remote Similarity	0.5892	NPC54102
Remote Similarity	0.5892	NPC162689
Remote Similarity	0.5892	NPC91958
Remote Similarity	0.5888	NPC474958
Remote Similarity	0.5885	NPC90723
Remote Similarity	0.588	NPC314919
Remote Similarity	0.5879	NPC473868
Remote Similarity	0.5879	NPC63157
Remote Similarity	0.5873	NPC27740
Remote Similarity	0.5873	NPC122718
Remote Similarity	0.5872	NPC467063
Remote Similarity	0.5871	NPC159856
Remote Similarity	0.587	NPC148140
Remote Similarity	0.5868	NPC107160
Remote Similarity	0.5867	NPC325252
Remote Similarity	0.5857	NPC274229
Remote Similarity	0.5855	NPC282398
Remote Similarity	0.5854	NPC469760
Remote Similarity	0.5854	NPC259644
Remote Similarity	0.5854	NPC469786
Remote Similarity	0.5854	NPC25008
Remote Similarity	0.5854	NPC469763
Remote Similarity	0.5854	NPC73952
Remote Similarity	0.5854	NPC469765
Remote Similarity	0.5853	NPC144114
Remote Similarity	0.5849	NPC97343

Drug Structure

NPD2735 OpenBabel08211702552D 26 30 0 0 0 0 0 0 0 0999 V2000 1.2872 4.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -1.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 2.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0084 2.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 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 -5.2437 0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 3.4190 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5962 3.7281 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 -1.7796 0.0933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 19 2 0 0 0 0 10 12 1 0 0 0 0 10 20 2 0 0 0 0 11 12 2 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 23 2 0 0 0 0 15 19 1 0 0 0 0 16 26 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 23 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000229
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	73755144
ChEBI
CAS Number

Drug Properties

Molecular Weight	359.10
ALogP	0.7193
MLogP	2.56
XLogP	3.11
HDA	7
HBD	0
Rotatable Bonds	4
TPSA	99.09
RO5 Violation	0