NPASS drugs

Drug Information

Drug ID:	NPD2102
Drug Name:	Prothipendyl Hydrochloride
Molecular Formula:	C16H19N3S.ClH
Canonical SMILES:	CN(CCCN1c2ccccc2Sc2c1nccc2)C.Cl
Standard InCHI:	InChI=1S/C16H19N3S.ClH/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19;/h3-5,7-10H,6,11-12H2,1-2H3;1H
Standard InCHIKey:	CQJSAKJMCVSEGU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2102

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	2035
0.1-0.2	11400
0.2-0.3	12399
0.3-0.4	2447
0.4-0.5	1673
0.5-0.6	776
0.6-0.7	155
0.7-0.8	5
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	0.7394	NPC84268
Intermediate Similarity	0.717	NPC320863
Intermediate Similarity	0.7086	NPC135488
Intermediate Similarity	0.7043	NPC469308
Intermediate Similarity	0.7014	NPC473901
Remote Similarity	0.6954	NPC476322
Remote Similarity	0.695	NPC231655
Remote Similarity	0.6886	NPC120070
Remote Similarity	0.6859	NPC101165
Remote Similarity	0.6859	NPC471322
Remote Similarity	0.6855	NPC251722
Remote Similarity	0.6855	NPC314102
Remote Similarity	0.6839	NPC476131
Remote Similarity	0.6821	NPC56856
Remote Similarity	0.6795	NPC69914
Remote Similarity	0.6774	NPC287895
Remote Similarity	0.6763	NPC83987
Remote Similarity	0.6761	NPC317054
Remote Similarity	0.6755	NPC48564
Remote Similarity	0.6755	NPC265605
Remote Similarity	0.6755	NPC182570
Remote Similarity	0.6733	NPC11863
Remote Similarity	0.6711	NPC240136
Remote Similarity	0.6711	NPC297486
Remote Similarity	0.6711	NPC471402
Remote Similarity	0.6707	NPC40070
Remote Similarity	0.669	NPC27802
Remote Similarity	0.6688	NPC146373
Remote Similarity	0.6688	NPC273714
Remote Similarity	0.6688	NPC245244
Remote Similarity	0.6688	NPC166424
Remote Similarity	0.6667	NPC46358
Remote Similarity	0.6667	NPC91958
Remote Similarity	0.6608	NPC469897
Remote Similarity	0.6601	NPC329825
Remote Similarity	0.6597	NPC76540
Remote Similarity	0.6582	NPC282398
Remote Similarity	0.6568	NPC470233
Remote Similarity	0.6564	NPC316811
Remote Similarity	0.6564	NPC32002
Remote Similarity	0.6564	NPC315348
Remote Similarity	0.6558	NPC290094
Remote Similarity	0.6556	NPC143603
Remote Similarity	0.6497	NPC471311
Remote Similarity	0.6497	NPC471313
Remote Similarity	0.6491	NPC476219
Remote Similarity	0.6467	NPC86288
Remote Similarity	0.6456	NPC473417
Remote Similarity	0.6442	NPC150259
Remote Similarity	0.6433	NPC202957
Remote Similarity	0.6433	NPC169625
Remote Similarity	0.641	NPC27740
Remote Similarity	0.64	NPC470203
Remote Similarity	0.6376	NPC235843
Remote Similarity	0.6352	NPC89490
Remote Similarity	0.6347	NPC20144
Remote Similarity	0.6343	NPC470204
Remote Similarity	0.6335	NPC256893
Remote Similarity	0.6329	NPC476140
Remote Similarity	0.6319	NPC328877
Remote Similarity	0.6313	NPC91895
Remote Similarity	0.6312	NPC475105
Remote Similarity	0.6312	NPC329896
Remote Similarity	0.6312	NPC475090
Remote Similarity	0.6303	NPC169433
Remote Similarity	0.6291	NPC143156
Remote Similarity	0.628	NPC216159
Remote Similarity	0.6279	NPC470823
Remote Similarity	0.6277	NPC472289
Remote Similarity	0.6272	NPC285731
Remote Similarity	0.6268	NPC213774
Remote Similarity	0.6266	NPC69277
Remote Similarity	0.6265	NPC110126
Remote Similarity	0.6265	NPC73767
Remote Similarity	0.6264	NPC476464
Remote Similarity	0.6243	NPC138842
Remote Similarity	0.6236	NPC2165
Remote Similarity	0.6236	NPC195507
Remote Similarity	0.6235	NPC143872
Remote Similarity	0.6231	NPC66699
Remote Similarity	0.6228	NPC469761
Remote Similarity	0.6228	NPC469779
Remote Similarity	0.6228	NPC469767
Remote Similarity	0.6228	NPC469768
Remote Similarity	0.6228	NPC469784
Remote Similarity	0.6228	NPC469780
Remote Similarity	0.6228	NPC469783
Remote Similarity	0.6226	NPC75999
Remote Similarity	0.6226	NPC151779
Remote Similarity	0.6207	NPC476297
Remote Similarity	0.6199	NPC470111
Remote Similarity	0.6199	NPC321617
Remote Similarity	0.6193	NPC56765
Remote Similarity	0.619	NPC255909
Remote Similarity	0.619	NPC469766
Remote Similarity	0.6185	NPC216713
Remote Similarity	0.6181	NPC175916
Remote Similarity	0.6169	NPC81561
Remote Similarity	0.6162	NPC164228
Remote Similarity	0.6158	NPC122141
Remote Similarity	0.6154	NPC314557
Remote Similarity	0.6149	NPC161108
Remote Similarity	0.6149	NPC200214
Remote Similarity	0.6145	NPC471312
Remote Similarity	0.6145	NPC84911
Remote Similarity	0.6145	NPC105127
Remote Similarity	0.6145	NPC65408
Remote Similarity	0.6139	NPC124636
Remote Similarity	0.6138	NPC206251
Remote Similarity	0.6138	NPC74382
Remote Similarity	0.6136	NPC129721
Remote Similarity	0.6135	NPC324611
Remote Similarity	0.6124	NPC253687
Remote Similarity	0.6124	NPC225018
Remote Similarity	0.6124	NPC471177
Remote Similarity	0.6124	NPC59779
Remote Similarity	0.6124	NPC124542
Remote Similarity	0.6111	NPC49217
Remote Similarity	0.6108	NPC193370
Remote Similarity	0.6105	NPC179787
Remote Similarity	0.6105	NPC103119
Remote Similarity	0.6105	NPC471957
Remote Similarity	0.6105	NPC21605
Remote Similarity	0.6105	NPC201380
Remote Similarity	0.6105	NPC224327
Remote Similarity	0.6104	NPC148140
Remote Similarity	0.6099	NPC201634
Remote Similarity	0.6089	NPC478182
Remote Similarity	0.6087	NPC315715
Remote Similarity	0.6084	NPC29886
Remote Similarity	0.6084	NPC96102
Remote Similarity	0.6084	NPC261195
Remote Similarity	0.6082	NPC204141
Remote Similarity	0.608	NPC51054
Remote Similarity	0.6075	NPC16659
Remote Similarity	0.6071	NPC88097
Remote Similarity	0.6071	NPC104483
Remote Similarity	0.6069	NPC321911
Remote Similarity	0.6059	NPC477977
Remote Similarity	0.6057	NPC325903
Remote Similarity	0.6056	NPC471178
Remote Similarity	0.6047	NPC63545
Remote Similarity	0.6044	NPC116961
Remote Similarity	0.6037	NPC82295
Remote Similarity	0.6036	NPC59084
Remote Similarity	0.6034	NPC148592
Remote Similarity	0.6034	NPC53947
Remote Similarity	0.6026	NPC162689
Remote Similarity	0.6026	NPC54102
Remote Similarity	0.6022	NPC265710
Remote Similarity	0.6012	NPC477974
Remote Similarity	0.6012	NPC469811
Remote Similarity	0.6011	NPC206819
Remote Similarity	0.6011	NPC318065
Remote Similarity	0.6	NPC88121
Remote Similarity	0.6	NPC90723
Remote Similarity	0.6	NPC280852
Remote Similarity	0.6	NPC63157
Remote Similarity	0.6	NPC122718
Remote Similarity	0.6	NPC473868
Remote Similarity	0.5988	NPC328029
Remote Similarity	0.5988	NPC212125
Remote Similarity	0.5988	NPC314372
Remote Similarity	0.5978	NPC44773
Remote Similarity	0.5978	NPC215584
Remote Similarity	0.5968	NPC248454
Remote Similarity	0.5965	NPC190296
Remote Similarity	0.5957	NPC307191
Remote Similarity	0.5956	NPC164664
Remote Similarity	0.5955	NPC167635
Remote Similarity	0.5955	NPC286427
Remote Similarity	0.5955	NPC193740
Remote Similarity	0.5954	NPC288838
Remote Similarity	0.5952	NPC125746
Remote Similarity	0.5951	NPC313823
Remote Similarity	0.5949	NPC215519
Remote Similarity	0.5943	NPC105818
Remote Similarity	0.5943	NPC24678
Remote Similarity	0.5941	NPC279081
Remote Similarity	0.5941	NPC2949
Remote Similarity	0.5934	NPC56233
Remote Similarity	0.5931	NPC147810
Remote Similarity	0.5928	NPC198988
Remote Similarity	0.5922	NPC41257
Remote Similarity	0.5922	NPC477591
Remote Similarity	0.5922	NPC293487
Remote Similarity	0.5922	NPC300238
Remote Similarity	0.592	NPC114209
Remote Similarity	0.5914	NPC150048
Remote Similarity	0.5914	NPC203754
Remote Similarity	0.5913	NPC173344
Remote Similarity	0.5912	NPC478184
Remote Similarity	0.5912	NPC317105
Remote Similarity	0.59	NPC182507
Remote Similarity	0.5897	NPC476566
Remote Similarity	0.5895	NPC108011
Remote Similarity	0.5889	NPC25899
Remote Similarity	0.5885	NPC149014
Remote Similarity	0.5882	NPC473380
Remote Similarity	0.5882	NPC240088

Drug Structure

NPD2102 OpenBabel08211701392D 21 22 0 0 0 0 0 0 0 0999 V2000 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -1.3458 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	285.13
ALogP	0.5568
MLogP	2.78
XLogP	3.465
HDA	3
HBD	0
Rotatable Bonds	6
TPSA	44.67
RO5 Violation	0