NPASS drugs

Drug Information

Drug ID:	NPD3476
Drug Name:	Triprolidine
Molecular Formula:	C19H22N2
Canonical SMILES:	Cc1ccc(cc1)/C(=CCN1CCCC1)/c1ccccn1
Standard InCHI:	InChI=1S/C19H22N2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21/h2-3,6-12H,4-5,13-15H2,1H3/b18-11+
Standard InCHIKey:	CBEQULMOCCWAQT-WOJGMQOQSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3476

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	582
0.1-0.2	5508
0.2-0.3	13975
0.3-0.4	6498
0.4-0.5	1900
0.5-0.6	1374
0.6-0.7	734
0.7-0.8	228
0.8-0.85	73
0.85-0.9	18
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
High Similarity	0.896	NPC48564
High Similarity	0.896	NPC182570
High Similarity	0.896	NPC265605
High Similarity	0.8806	NPC251722
High Similarity	0.8806	NPC150259
High Similarity	0.8806	NPC314102
High Similarity	0.879	NPC297486
High Similarity	0.879	NPC471402
High Similarity	0.879	NPC240136
High Similarity	0.872	NPC91958
High Similarity	0.8676	NPC32002
High Similarity	0.8676	NPC316811
High Similarity	0.8676	NPC315348
High Similarity	0.8672	NPC46358
High Similarity	0.8605	NPC476322
High Similarity	0.854	NPC73767
High Similarity	0.8527	NPC290094
High Similarity	0.8521	NPC40070
Intermediate Similarity	0.8478	NPC469784
Intermediate Similarity	0.8478	NPC469779
Intermediate Similarity	0.8478	NPC469768
Intermediate Similarity	0.8478	NPC469780
Intermediate Similarity	0.8478	NPC469767
Intermediate Similarity	0.8478	NPC469783
Intermediate Similarity	0.8478	NPC469761
Intermediate Similarity	0.8462	NPC470233
Intermediate Similarity	0.8462	NPC27740
Intermediate Similarity	0.8433	NPC256893
Intermediate Similarity	0.8425	NPC143603
Intermediate Similarity	0.8417	NPC469766
Intermediate Similarity	0.8413	NPC476566
Intermediate Similarity	0.8406	NPC110126
Intermediate Similarity	0.8394	NPC84911
Intermediate Similarity	0.838	NPC470111
Intermediate Similarity	0.8374	NPC27802
Intermediate Similarity	0.8358	NPC69914
Intermediate Similarity	0.8333	NPC202957
Intermediate Similarity	0.8333	NPC169625
Intermediate Similarity	0.8321	NPC261195
Intermediate Similarity	0.8321	NPC29886
Intermediate Similarity	0.8321	NPC96102
Intermediate Similarity	0.8308	NPC329825
Intermediate Similarity	0.8299	NPC56765
Intermediate Similarity	0.8284	NPC476131
Intermediate Similarity	0.8273	NPC104483
Intermediate Similarity	0.8261	NPC105127
Intermediate Similarity	0.8258	NPC166424
Intermediate Similarity	0.8258	NPC146373
Intermediate Similarity	0.8258	NPC245244
Intermediate Similarity	0.8255	NPC90723
Intermediate Similarity	0.8252	NPC179787
Intermediate Similarity	0.8252	NPC201380
Intermediate Similarity	0.8231	NPC129721
Intermediate Similarity	0.8227	NPC20144
Intermediate Similarity	0.8222	NPC282398
Intermediate Similarity	0.8209	NPC89490
Intermediate Similarity	0.8203	NPC81561
Intermediate Similarity	0.8194	NPC321911
Intermediate Similarity	0.8182	NPC63545
Intermediate Similarity	0.8163	NPC51054
Intermediate Similarity	0.8162	NPC82295
Intermediate Similarity	0.8148	NPC329896
Intermediate Similarity	0.8148	NPC475090
Intermediate Similarity	0.8148	NPC475105
Intermediate Similarity	0.8138	NPC53947
Intermediate Similarity	0.813	NPC76540
Intermediate Similarity	0.813	NPC231655
Intermediate Similarity	0.8125	NPC469811
Intermediate Similarity	0.8125	NPC148140
Intermediate Similarity	0.8121	NPC44773
Intermediate Similarity	0.8121	NPC215584
Intermediate Similarity	0.8116	NPC198988
Intermediate Similarity	0.8112	NPC314372
Intermediate Similarity	0.8099	NPC190296
Intermediate Similarity	0.8085	NPC59084
Intermediate Similarity	0.8085	NPC2949
Intermediate Similarity	0.8085	NPC279081
Intermediate Similarity	0.8071	NPC169433
Intermediate Similarity	0.8056	NPC288838
Intermediate Similarity	0.8054	NPC318065
Intermediate Similarity	0.8054	NPC206819
Intermediate Similarity	0.8029	NPC101165
Intermediate Similarity	0.8028	NPC63157
Intermediate Similarity	0.8028	NPC473868
Intermediate Similarity	0.8027	NPC325903
Intermediate Similarity	0.8014	NPC24678
Intermediate Similarity	0.8014	NPC105818
Intermediate Similarity	0.8013	NPC478182
Intermediate Similarity	0.8	NPC471313
Intermediate Similarity	0.8	NPC65408
Intermediate Similarity	0.8	NPC471311
Intermediate Similarity	0.7987	NPC286427
Intermediate Similarity	0.7986	NPC86288
Intermediate Similarity	0.7986	NPC285731
Intermediate Similarity	0.7958	NPC230002
Intermediate Similarity	0.7933	NPC477591
Intermediate Similarity	0.7933	NPC41257
Intermediate Similarity	0.7931	NPC143872
Intermediate Similarity	0.7929	NPC325252
Intermediate Similarity	0.7905	NPC469760
Intermediate Similarity	0.7905	NPC73952
Intermediate Similarity	0.7905	NPC469763
Intermediate Similarity	0.7905	NPC469786
Intermediate Similarity	0.7905	NPC259644
Intermediate Similarity	0.7905	NPC200214
Intermediate Similarity	0.7905	NPC469765
Intermediate Similarity	0.7905	NPC25008
Intermediate Similarity	0.7887	NPC88097
Intermediate Similarity	0.7879	NPC215519
Intermediate Similarity	0.7877	NPC471957
Intermediate Similarity	0.7867	NPC236711
Intermediate Similarity	0.7863	NPC162689
Intermediate Similarity	0.7863	NPC54102
Intermediate Similarity	0.7862	NPC159856
Intermediate Similarity	0.7852	NPC75540
Intermediate Similarity	0.7852	NPC212376
Intermediate Similarity	0.7852	NPC80597
Intermediate Similarity	0.7852	NPC70922
Intermediate Similarity	0.7852	NPC211572
Intermediate Similarity	0.7829	NPC470203
Intermediate Similarity	0.7826	NPC22079
Intermediate Similarity	0.7815	NPC293487
Intermediate Similarity	0.7812	NPC235843
Intermediate Similarity	0.78	NPC476464
Intermediate Similarity	0.7778	NPC122718
Intermediate Similarity	0.777	NPC324611
Intermediate Similarity	0.777	NPC471322
Intermediate Similarity	0.777	NPC33421
Intermediate Similarity	0.7763	NPC470204
Intermediate Similarity	0.7755	NPC21605
Intermediate Similarity	0.7748	NPC216643
Intermediate Similarity	0.7733	NPC34844
Intermediate Similarity	0.7718	NPC470823
Intermediate Similarity	0.7697	NPC92796
Intermediate Similarity	0.7697	NPC135141
Intermediate Similarity	0.7682	NPC469785
Intermediate Similarity	0.7677	NPC478183
Intermediate Similarity	0.7667	NPC141926
Intermediate Similarity	0.7667	NPC138842
Intermediate Similarity	0.7662	NPC478184
Intermediate Similarity	0.7662	NPC317105
Intermediate Similarity	0.7655	NPC476454
Intermediate Similarity	0.7647	NPC122141
Intermediate Similarity	0.7643	NPC475450
Intermediate Similarity	0.7643	NPC82331
Intermediate Similarity	0.7642	NPC83987
Intermediate Similarity	0.7635	NPC477974
Intermediate Similarity	0.7632	NPC469762
Intermediate Similarity	0.763	NPC41174
Intermediate Similarity	0.7619	NPC470440
Intermediate Similarity	0.7616	NPC476219
Intermediate Similarity	0.7616	NPC476297
Intermediate Similarity	0.761	NPC280852
Intermediate Similarity	0.76	NPC216713
Intermediate Similarity	0.7597	NPC478185
Intermediate Similarity	0.7597	NPC225018
Intermediate Similarity	0.7586	NPC115611
Intermediate Similarity	0.758	NPC194411
Intermediate Similarity	0.758	NPC91895
Intermediate Similarity	0.7564	NPC49954
Intermediate Similarity	0.7564	NPC474561
Intermediate Similarity	0.7564	NPC56233
Intermediate Similarity	0.7552	NPC218268
Intermediate Similarity	0.7548	NPC311276
Intermediate Similarity	0.7536	NPC250361
Intermediate Similarity	0.7516	NPC248462
Intermediate Similarity	0.75	NPC204141
Intermediate Similarity	0.75	NPC125746
Intermediate Similarity	0.75	NPC274229
Intermediate Similarity	0.75	NPC477815
Intermediate Similarity	0.75	NPC473587
Intermediate Similarity	0.75	NPC474958
Intermediate Similarity	0.75	NPC471312
Intermediate Similarity	0.7484	NPC282231
Intermediate Similarity	0.748	NPC213774
Intermediate Similarity	0.7468	NPC6436
Intermediate Similarity	0.7468	NPC116961
Intermediate Similarity	0.7468	NPC80681
Intermediate Similarity	0.7468	NPC32534
Intermediate Similarity	0.7452	NPC160105
Intermediate Similarity	0.745	NPC316069
Intermediate Similarity	0.7447	NPC475428
Intermediate Similarity	0.7438	NPC275305
Intermediate Similarity	0.7438	NPC317054
Intermediate Similarity	0.7438	NPC37423
Intermediate Similarity	0.7436	NPC40779
Intermediate Similarity	0.7436	NPC194640
Intermediate Similarity	0.7436	NPC78375
Intermediate Similarity	0.7436	NPC469813
Intermediate Similarity	0.7436	NPC476446
Intermediate Similarity	0.7429	NPC473762
Intermediate Similarity	0.7421	NPC201634
Intermediate Similarity	0.7419	NPC255229
Intermediate Similarity	0.7419	NPC81229
Intermediate Similarity	0.7419	NPC279918
Intermediate Similarity	0.7417	NPC473878
Intermediate Similarity	0.741	NPC476140
Intermediate Similarity	0.7407	NPC176199
Intermediate Similarity	0.7407	NPC215795
Intermediate Similarity	0.7405	NPC63751

Drug Structure

NPD3476 OpenBabel08211703112D 21 23 0 0 0 0 0 0 0 0999 V2000 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 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 5.9128 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.7024 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 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 2.5981 -0.5000 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 5.2437 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 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 1.7321 3.0000 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 0.8660 -0.5000 0.0000 C 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 4.3301 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 16 2 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 20 2 0 0 0 0 13 21 1 0 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001065
DrugBank	DB00427
ChEMBL	CHEMBL855
IUPHAR/BPS	1228
PharmaGKB	PA451797
KEGG Drug	D01782
PubChem CID	5282443
ChEBI	84116
CAS Number	486-12-4

Drug Properties

Molecular Weight	278.18
ALogP	0.3862
MLogP	3.33
XLogP	5.944
HDA	2
HBD	0
Rotatable Bonds	5
TPSA	16.13
RO5 Violation	1