NPASS drugs

Drug Information

Drug ID:	NPD2084
Drug Name:	MEN-10690
Molecular Formula:	C16H19N3O2S
Canonical SMILES:	CCN1c2cc(C)c(cc2N(S(=O)(=O)c2c1nccc2)C)C
Standard InCHI:	InChI=1S/C16H19N3O2S/c1-5-19-14-10-12(3)11(2)9-13(14)18(4)22(20,21)15-7-6-8-17-16(15)19/h6-10H,5H2,1-4H3
Standard InCHIKey:	WLQKTBMFEMJDPC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2084

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	792
0.1-0.2	10509
0.2-0.3	13472
0.3-0.4	3073
0.4-0.5	1727
0.5-0.6	1109
0.6-0.7	201
0.7-0.8	7
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	0.7572	NPC469897
Intermediate Similarity	0.7301	NPC282398
Intermediate Similarity	0.7213	NPC317054
Intermediate Similarity	0.7194	NPC469308
Intermediate Similarity	0.7041	NPC251722
Intermediate Similarity	0.7041	NPC314102
Intermediate Similarity	0.7039	NPC300238
Remote Similarity	0.6901	NPC169433
Remote Similarity	0.6875	NPC143603
Remote Similarity	0.6778	NPC476297
Remote Similarity	0.6776	NPC470203
Remote Similarity	0.677	NPC91958
Remote Similarity	0.6746	NPC101165
Remote Similarity	0.6746	NPC471322
Remote Similarity	0.6743	NPC477977
Remote Similarity	0.6727	NPC476322
Remote Similarity	0.6721	NPC470204
Remote Similarity	0.6708	NPC471402
Remote Similarity	0.6708	NPC240136
Remote Similarity	0.6708	NPC297486
Remote Similarity	0.6704	NPC40070
Remote Similarity	0.6685	NPC470111
Remote Similarity	0.6667	NPC32002
Remote Similarity	0.6667	NPC290094
Remote Similarity	0.6667	NPC56765
Remote Similarity	0.6667	NPC315348
Remote Similarity	0.6667	NPC46358
Remote Similarity	0.6667	NPC316811
Remote Similarity	0.6649	NPC90723
Remote Similarity	0.6648	NPC51054
Remote Similarity	0.6646	NPC48564
Remote Similarity	0.6646	NPC182570
Remote Similarity	0.6646	NPC265605
Remote Similarity	0.6591	NPC88121
Remote Similarity	0.6552	NPC150259
Remote Similarity	0.6548	NPC169625
Remote Similarity	0.6548	NPC202957
Remote Similarity	0.6546	NPC471609
Remote Similarity	0.6541	NPC44773
Remote Similarity	0.6541	NPC215584
Remote Similarity	0.6529	NPC476131
Remote Similarity	0.6506	NPC329825
Remote Similarity	0.6505	NPC225018
Remote Similarity	0.6503	NPC476219
Remote Similarity	0.65	NPC179787
Remote Similarity	0.65	NPC201380
Remote Similarity	0.6491	NPC69914
Remote Similarity	0.6486	NPC318065
Remote Similarity	0.6486	NPC206819
Remote Similarity	0.6481	NPC84268
Remote Similarity	0.6478	NPC27802
Remote Similarity	0.6471	NPC89490
Remote Similarity	0.6471	NPC478182
Remote Similarity	0.6464	NPC321911
Remote Similarity	0.6453	NPC256893
Remote Similarity	0.6452	NPC122141
Remote Similarity	0.6444	NPC63545
Remote Similarity	0.6443	NPC16659
Remote Similarity	0.6433	NPC329896
Remote Similarity	0.6433	NPC475105
Remote Similarity	0.6433	NPC475090
Remote Similarity	0.6421	NPC91895
Remote Similarity	0.6412	NPC471313
Remote Similarity	0.6412	NPC471311
Remote Similarity	0.6409	NPC114209
Remote Similarity	0.6409	NPC469811
Remote Similarity	0.6393	NPC470233
Remote Similarity	0.6392	NPC265710
Remote Similarity	0.6391	NPC146373
Remote Similarity	0.6391	NPC166424
Remote Similarity	0.6391	NPC245244
Remote Similarity	0.6389	NPC86288
Remote Similarity	0.6389	NPC204141
Remote Similarity	0.6384	NPC73767
Remote Similarity	0.6369	NPC20144
Remote Similarity	0.6359	NPC325903
Remote Similarity	0.6354	NPC143872
Remote Similarity	0.6353	NPC476140
Remote Similarity	0.6348	NPC469779
Remote Similarity	0.6348	NPC469780
Remote Similarity	0.6348	NPC469767
Remote Similarity	0.6348	NPC469783
Remote Similarity	0.6348	NPC469784
Remote Similarity	0.6348	NPC469768
Remote Similarity	0.6348	NPC469761
Remote Similarity	0.6345	NPC108011
Remote Similarity	0.6344	NPC236711
Remote Similarity	0.6344	NPC129721
Remote Similarity	0.6344	NPC286427
Remote Similarity	0.6335	NPC194411
Remote Similarity	0.6335	NPC116961
Remote Similarity	0.6333	NPC66699
Remote Similarity	0.6331	NPC27740
Remote Similarity	0.6327	NPC307191
Remote Similarity	0.6324	NPC120070
Remote Similarity	0.6319	NPC477974
Remote Similarity	0.6316	NPC49217
Remote Similarity	0.6313	NPC473868
Remote Similarity	0.6313	NPC469766
Remote Similarity	0.6313	NPC63157
Remote Similarity	0.631	NPC41257
Remote Similarity	0.631	NPC293487
Remote Similarity	0.631	NPC477591
Remote Similarity	0.6298	NPC285731
Remote Similarity	0.6292	NPC104483
Remote Similarity	0.6292	NPC110126
Remote Similarity	0.6289	NPC76540
Remote Similarity	0.6271	NPC84911
Remote Similarity	0.627	NPC200214
Remote Similarity	0.627	NPC138842
Remote Similarity	0.6257	NPC135488
Remote Similarity	0.6256	NPC240088
Remote Similarity	0.6256	NPC473380
Remote Similarity	0.6256	NPC68354
Remote Similarity	0.625	NPC198988
Remote Similarity	0.625	NPC33421
Remote Similarity	0.6244	NPC124636
Remote Similarity	0.6237	NPC37423
Remote Similarity	0.6237	NPC297034
Remote Similarity	0.6237	NPC275305
Remote Similarity	0.623	NPC21605
Remote Similarity	0.623	NPC478183
Remote Similarity	0.623	NPC471957
Remote Similarity	0.6215	NPC29886
Remote Similarity	0.6215	NPC261195
Remote Similarity	0.6215	NPC193370
Remote Similarity	0.6215	NPC96102
Remote Similarity	0.6211	NPC478184
Remote Similarity	0.6209	NPC314372
Remote Similarity	0.6209	NPC175916
Remote Similarity	0.6205	NPC81561
Remote Similarity	0.6203	NPC476464
Remote Similarity	0.619	NPC215519
Remote Similarity	0.6188	NPC190296
Remote Similarity	0.618	NPC105127
Remote Similarity	0.618	NPC65408
Remote Similarity	0.6178	NPC2165
Remote Similarity	0.6178	NPC195507
Remote Similarity	0.6171	NPC324611
Remote Similarity	0.617	NPC316910
Remote Similarity	0.6166	NPC32534
Remote Similarity	0.6162	NPC105818
Remote Similarity	0.6162	NPC53947
Remote Similarity	0.6162	NPC24678
Remote Similarity	0.6159	NPC473901
Remote Similarity	0.6158	NPC478185
Remote Similarity	0.615	NPC476341
Remote Similarity	0.6146	NPC56233
Remote Similarity	0.6146	NPC98187
Remote Similarity	0.6145	NPC148140
Remote Similarity	0.6142	NPC176199
Remote Similarity	0.6142	NPC215795
Remote Similarity	0.614	NPC122718
Remote Similarity	0.6139	NPC472289
Remote Similarity	0.6138	NPC6436
Remote Similarity	0.6134	NPC82331
Remote Similarity	0.6134	NPC201634
Remote Similarity	0.6129	NPC216713
Remote Similarity	0.6129	NPC470823
Remote Similarity	0.6126	NPC317105
Remote Similarity	0.6124	NPC325252
Remote Similarity	0.6122	NPC280852
Remote Similarity	0.6114	NPC70949
Remote Similarity	0.6111	NPC88097
Remote Similarity	0.6098	NPC235843
Remote Similarity	0.6096	NPC469760
Remote Similarity	0.6096	NPC469765
Remote Similarity	0.6096	NPC25008
Remote Similarity	0.6096	NPC469786
Remote Similarity	0.6096	NPC259644
Remote Similarity	0.6096	NPC469763
Remote Similarity	0.6096	NPC73952
Remote Similarity	0.6089	NPC471312
Remote Similarity	0.6087	NPC288838
Remote Similarity	0.6087	NPC231655
Remote Similarity	0.608	NPC82295
Remote Similarity	0.6077	NPC279081
Remote Similarity	0.6077	NPC59084
Remote Similarity	0.6077	NPC2949
Remote Similarity	0.6064	NPC80597
Remote Similarity	0.6064	NPC212376
Remote Similarity	0.6064	NPC70922
Remote Similarity	0.6064	NPC211572
Remote Similarity	0.6064	NPC75540
Remote Similarity	0.6061	NPC12649
Remote Similarity	0.6055	NPC470732
Remote Similarity	0.6053	NPC80681
Remote Similarity	0.6048	NPC476566
Remote Similarity	0.6043	NPC469975
Remote Similarity	0.6042	NPC265100
Remote Similarity	0.6041	NPC474958
Remote Similarity	0.6036	NPC11863
Remote Similarity	0.6034	NPC216159
Remote Similarity	0.6033	NPC469525
Remote Similarity	0.6033	NPC159856
Remote Similarity	0.6033	NPC470440
Remote Similarity	0.603	NPC73994
Remote Similarity	0.6029	NPC95783
Remote Similarity	0.6027	NPC173344
Remote Similarity	0.6023	NPC56856

Drug Structure

NPD2084 OpenBabel08211701392D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.4644 3.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3548 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 -1.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 2.9994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9944 1.6525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 2.5534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 -0.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6228 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 1.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 2.6282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.2225 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 2.0245 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 -0.9888 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9309 -0.3653 0.0000 O 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 1 5 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 15 1 0 0 0 0 8 17 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 18 22 1 0 0 0 0 20 22 2 0 0 0 0 21 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB017001
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	317.12
ALogP	0.8157
MLogP	2.56
XLogP	3.149
HDA	5
HBD	0
Rotatable Bonds	5
TPSA	61.89
RO5 Violation	0