NPASS drugs

Drug Information

Drug ID:	NPD2140
Drug Name:	Tripelennamine Citrate
Molecular Formula:	C16H21N3.C6H8O7
Canonical SMILES:	OC(=O)C(CC(=O)O)(CC(=O)O)O.CN(CCN(c1ccccn1)Cc1ccccc1)C
Standard InCHI:	InChI=1S/C16H21N3.C6H8O7/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11H,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Standard InCHIKey:	GGRBYIUPUOYRLQ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2140

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	777
0.1-0.2	9927
0.2-0.3	12668
0.3-0.4	4018
0.4-0.5	1745
0.5-0.6	1299
0.6-0.7	364
0.7-0.8	81
0.8-0.85	11
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	0.8231	NPC471402
Intermediate Similarity	0.8231	NPC240136
Intermediate Similarity	0.8231	NPC297486
Intermediate Similarity	0.8209	NPC476322
Intermediate Similarity	0.8168	NPC91958
Intermediate Similarity	0.811	NPC27802
Intermediate Similarity	0.8077	NPC84268
Intermediate Similarity	0.8058	NPC471322
Intermediate Similarity	0.8058	NPC101165
Intermediate Similarity	0.803	NPC143603
Intermediate Similarity	0.8	NPC290094
Intermediate Similarity	0.7985	NPC48564
Intermediate Similarity	0.7985	NPC182570
Intermediate Similarity	0.7985	NPC265605
Intermediate Similarity	0.7914	NPC476131
Intermediate Similarity	0.7911	NPC317054
Intermediate Similarity	0.7874	NPC76540
Intermediate Similarity	0.7857	NPC69914
Intermediate Similarity	0.7826	NPC169625
Intermediate Similarity	0.7826	NPC202957
Intermediate Similarity	0.7794	NPC329825
Intermediate Similarity	0.7778	NPC314102
Intermediate Similarity	0.7778	NPC251722
Intermediate Similarity	0.7737	NPC46358
Intermediate Similarity	0.7714	NPC89490
Intermediate Similarity	0.7671	NPC32002
Intermediate Similarity	0.7671	NPC316811
Intermediate Similarity	0.7671	NPC315348
Intermediate Similarity	0.766	NPC475105
Intermediate Similarity	0.766	NPC475090
Intermediate Similarity	0.766	NPC329896
Intermediate Similarity	0.7643	NPC471311
Intermediate Similarity	0.7643	NPC471313
Intermediate Similarity	0.7626	NPC166424
Intermediate Similarity	0.7626	NPC146373
Intermediate Similarity	0.7626	NPC245244
Intermediate Similarity	0.7606	NPC282398
Intermediate Similarity	0.7576	NPC235843
Intermediate Similarity	0.7554	NPC27740
Intermediate Similarity	0.7516	NPC470203
Intermediate Similarity	0.7452	NPC470204
Intermediate Similarity	0.7451	NPC40070
Intermediate Similarity	0.7431	NPC256893
Intermediate Similarity	0.7415	NPC150259
Intermediate Similarity	0.7402	NPC83987
Intermediate Similarity	0.7328	NPC231655
Intermediate Similarity	0.732	NPC470111
Intermediate Similarity	0.7208	NPC179787
Intermediate Similarity	0.7208	NPC201380
Intermediate Similarity	0.72	NPC73767
Intermediate Similarity	0.7197	NPC476219
Intermediate Similarity	0.7197	NPC476297
Intermediate Similarity	0.7192	NPC324611
Intermediate Similarity	0.719	NPC204141
Intermediate Similarity	0.7181	NPC471312
Intermediate Similarity	0.7181	NPC65408
Intermediate Similarity	0.7179	NPC470233
Intermediate Similarity	0.7174	NPC81561
Intermediate Similarity	0.7171	NPC20144
Intermediate Similarity	0.7161	NPC321911
Intermediate Similarity	0.7152	NPC469767
Intermediate Similarity	0.7152	NPC469779
Intermediate Similarity	0.7152	NPC469784
Intermediate Similarity	0.7152	NPC469768
Intermediate Similarity	0.7152	NPC469783
Intermediate Similarity	0.7152	NPC469761
Intermediate Similarity	0.7152	NPC469780
Intermediate Similarity	0.7143	NPC63545
Intermediate Similarity	0.7143	NPC143872
Intermediate Similarity	0.7133	NPC169433
Intermediate Similarity	0.7125	NPC122141
Intermediate Similarity	0.7105	NPC469766
Intermediate Similarity	0.7101	NPC148140
Intermediate Similarity	0.7097	NPC469811
Intermediate Similarity	0.7097	NPC477974
Intermediate Similarity	0.7089	NPC120070
Intermediate Similarity	0.7086	NPC110126
Intermediate Similarity	0.7083	NPC16659
Intermediate Similarity	0.7081	NPC225018
Intermediate Similarity	0.7067	NPC84911
Intermediate Similarity	0.7047	NPC198988
Intermediate Similarity	0.7044	NPC476464
Intermediate Similarity	0.7039	NPC469308
Intermediate Similarity	0.7037	NPC478182
Intermediate Similarity	0.7034	NPC212125
Intermediate Similarity	0.7025	NPC325903
Intermediate Similarity	0.7024	NPC265710
Intermediate Similarity	0.7	NPC469897
Intermediate Similarity	0.7	NPC29886
Intermediate Similarity	0.7	NPC96102
Intermediate Similarity	0.7	NPC261195
Intermediate Similarity	0.7	NPC129721
Remote Similarity	0.6987	NPC114209
Remote Similarity	0.6978	NPC476566
Remote Similarity	0.6974	NPC104483
Remote Similarity	0.6968	NPC86288
Remote Similarity	0.6959	NPC82295
Remote Similarity	0.6957	NPC477591
Remote Similarity	0.6957	NPC56765
Remote Similarity	0.6957	NPC300238
Remote Similarity	0.6954	NPC105127
Remote Similarity	0.6951	NPC49217
Remote Similarity	0.6941	NPC307191
Remote Similarity	0.6903	NPC471323
Remote Similarity	0.6901	NPC215519
Remote Similarity	0.6899	NPC53947
Remote Similarity	0.6894	NPC236711
Remote Similarity	0.6892	NPC315320
Remote Similarity	0.689	NPC2165
Remote Similarity	0.689	NPC195507
Remote Similarity	0.6887	NPC325252
Remote Similarity	0.6884	NPC473901
Remote Similarity	0.6879	NPC54102
Remote Similarity	0.6879	NPC162689
Remote Similarity	0.6864	NPC240088
Remote Similarity	0.6864	NPC473380
Remote Similarity	0.6863	NPC88097
Remote Similarity	0.686	NPC108011
Remote Similarity	0.6859	NPC314372
Remote Similarity	0.6855	NPC469975
Remote Similarity	0.6852	NPC293487
Remote Similarity	0.6842	NPC125746
Remote Similarity	0.6839	NPC190296
Remote Similarity	0.6839	NPC477977
Remote Similarity	0.6835	NPC282531
Remote Similarity	0.6832	NPC51054
Remote Similarity	0.6829	NPC90723
Remote Similarity	0.6828	NPC122718
Remote Similarity	0.6818	NPC2949
Remote Similarity	0.6818	NPC279081
Remote Similarity	0.6818	NPC59084
Remote Similarity	0.6815	NPC288838
Remote Similarity	0.6803	NPC306397
Remote Similarity	0.68	NPC472289
Remote Similarity	0.6792	NPC24678
Remote Similarity	0.6792	NPC105818
Remote Similarity	0.6774	NPC473868
Remote Similarity	0.6774	NPC63157
Remote Similarity	0.6774	NPC476454
Remote Similarity	0.6768	NPC471177
Remote Similarity	0.6768	NPC59779
Remote Similarity	0.6768	NPC124542
Remote Similarity	0.6752	NPC285731
Remote Similarity	0.6748	NPC318065
Remote Similarity	0.6748	NPC206819
Remote Similarity	0.6747	NPC478183
Remote Similarity	0.6735	NPC135488
Remote Similarity	0.6727	NPC478184
Remote Similarity	0.6727	NPC317105
Remote Similarity	0.6726	NPC82331
Remote Similarity	0.6718	NPC213774
Remote Similarity	0.6714	NPC288232
Remote Similarity	0.671	NPC230002
Remote Similarity	0.6708	NPC25008
Remote Similarity	0.6708	NPC469786
Remote Similarity	0.6708	NPC469760
Remote Similarity	0.6708	NPC200214
Remote Similarity	0.6708	NPC469765
Remote Similarity	0.6708	NPC138842
Remote Similarity	0.6708	NPC73952
Remote Similarity	0.6708	NPC469763
Remote Similarity	0.6708	NPC259644
Remote Similarity	0.6707	NPC215584
Remote Similarity	0.6707	NPC44773
Remote Similarity	0.6706	NPC280852
Remote Similarity	0.6689	NPC322488
Remote Similarity	0.6689	NPC165370
Remote Similarity	0.6687	NPC471178
Remote Similarity	0.6687	NPC286427
Remote Similarity	0.6667	NPC91895
Remote Similarity	0.6667	NPC70922
Remote Similarity	0.6667	NPC164664
Remote Similarity	0.6667	NPC212376
Remote Similarity	0.6667	NPC80597
Remote Similarity	0.6667	NPC75540
Remote Similarity	0.6667	NPC471957
Remote Similarity	0.6667	NPC211572
Remote Similarity	0.6667	NPC29702
Remote Similarity	0.6667	NPC116961
Remote Similarity	0.6667	NPC478185
Remote Similarity	0.6667	NPC216159
Remote Similarity	0.6647	NPC98187
Remote Similarity	0.6647	NPC56233
Remote Similarity	0.6646	NPC470440
Remote Similarity	0.6646	NPC159856
Remote Similarity	0.6646	NPC41257
Remote Similarity	0.6646	NPC467188
Remote Similarity	0.6646	NPC469525
Remote Similarity	0.6644	NPC471589
Remote Similarity	0.6627	NPC247987
Remote Similarity	0.6622	NPC476140
Remote Similarity	0.6608	NPC474958
Remote Similarity	0.6603	NPC115611
Remote Similarity	0.6597	NPC11863
Remote Similarity	0.6596	NPC143156
Remote Similarity	0.6587	NPC477975
Remote Similarity	0.6587	NPC17751
Remote Similarity	0.6587	NPC274229
Remote Similarity	0.6587	NPC280864
Remote Similarity	0.6585	NPC216643

Drug Structure

NPD2140 OpenBabel08211701392D 36 36 0 0 0 0 0 0 0 0999 V2000 5.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0622 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -4.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5622 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2942 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1603 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0622 -1.6340 0.0000 H 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 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 27 33 1 0 0 0 0 29 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 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	255.17
ALogP	0.2658
MLogP	2.89
XLogP	4.26
HDA	3
HBD	0
Rotatable Bonds	8
TPSA	19.37
RO5 Violation	0