NPASS drugs

Drug Information

Drug ID:	NPD3065
Drug Name:	pancopride
Molecular Formula:	C18H24ClN3O2
Canonical SMILES:	OC(=NC1CN2CCC1CC2)c1cc(Cl)c(cc1OCC1CC1)N
Standard InCHI:	InChI=1S/C18H24ClN3O2/c19-14-7-13(17(8-15(14)20)24-10-11-1-2-11)18(23)21-16-9-22-5-3-12(16)4-6-22/h7-8,11-12,16H,1-6,9-10,20H2,(H,21,23)
Standard InCHIKey:	DBQMQBCSKXTCIJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3065

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	295
0.1-0.2	2394
0.2-0.3	10203
0.3-0.4	3394
0.4-0.5	11947
0.5-0.6	2539
0.6-0.7	117
0.7-0.8	1
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	0.7202	NPC232872
Remote Similarity	0.6919	NPC28510
Remote Similarity	0.6562	NPC208280
Remote Similarity	0.6531	NPC127082
Remote Similarity	0.6509	NPC475910
Remote Similarity	0.6447	NPC283152
Remote Similarity	0.6435	NPC469592
Remote Similarity	0.6435	NPC471080
Remote Similarity	0.6425	NPC238430
Remote Similarity	0.6417	NPC219383
Remote Similarity	0.641	NPC310894
Remote Similarity	0.6409	NPC274268
Remote Similarity	0.6404	NPC217294
Remote Similarity	0.6402	NPC315257
Remote Similarity	0.6402	NPC168250
Remote Similarity	0.6396	NPC168153
Remote Similarity	0.6355	NPC469830
Remote Similarity	0.6338	NPC472111
Remote Similarity	0.6337	NPC473007
Remote Similarity	0.6326	NPC469589
Remote Similarity	0.6321	NPC473460
Remote Similarity	0.6318	NPC98197
Remote Similarity	0.6318	NPC469594
Remote Similarity	0.6301	NPC152768
Remote Similarity	0.6301	NPC148183
Remote Similarity	0.6293	NPC174629
Remote Similarity	0.6291	NPC473422
Remote Similarity	0.629	NPC108826
Remote Similarity	0.628	NPC289786
Remote Similarity	0.6274	NPC311357
Remote Similarity	0.625	NPC49583
Remote Similarity	0.6244	NPC295287
Remote Similarity	0.6232	NPC204970
Remote Similarity	0.6231	NPC288943
Remote Similarity	0.6231	NPC473432
Remote Similarity	0.623	NPC83289
Remote Similarity	0.623	NPC189724
Remote Similarity	0.623	NPC212850
Remote Similarity	0.6214	NPC473008
Remote Similarity	0.6214	NPC474059
Remote Similarity	0.6212	NPC225381
Remote Similarity	0.6204	NPC470931
Remote Similarity	0.6203	NPC245974
Remote Similarity	0.6202	NPC203972
Remote Similarity	0.6197	NPC475112
Remote Similarity	0.6197	NPC291535
Remote Similarity	0.6197	NPC475085
Remote Similarity	0.619	NPC272706
Remote Similarity	0.6186	NPC476106
Remote Similarity	0.6186	NPC72291
Remote Similarity	0.6184	NPC469390
Remote Similarity	0.6183	NPC247298
Remote Similarity	0.6179	NPC329747
Remote Similarity	0.6173	NPC19555
Remote Similarity	0.6139	NPC70092
Remote Similarity	0.6139	NPC283999
Remote Similarity	0.6127	NPC62069
Remote Similarity	0.6122	NPC204179
Remote Similarity	0.6119	NPC9475
Remote Similarity	0.6117	NPC66083
Remote Similarity	0.6114	NPC243834
Remote Similarity	0.6114	NPC70956
Remote Similarity	0.6111	NPC471953
Remote Similarity	0.6111	NPC274732
Remote Similarity	0.6103	NPC85651
Remote Similarity	0.6091	NPC264176
Remote Similarity	0.6087	NPC110741
Remote Similarity	0.6087	NPC477186
Remote Similarity	0.6085	NPC72211
Remote Similarity	0.6082	NPC291359
Remote Similarity	0.6082	NPC29647
Remote Similarity	0.6073	NPC184161
Remote Similarity	0.6073	NPC476651
Remote Similarity	0.6068	NPC61350
Remote Similarity	0.6063	NPC478074
Remote Similarity	0.6062	NPC10875
Remote Similarity	0.6062	NPC10730
Remote Similarity	0.6055	NPC329329
Remote Similarity	0.6055	NPC317709
Remote Similarity	0.6051	NPC79328
Remote Similarity	0.6051	NPC306366
Remote Similarity	0.605	NPC66573
Remote Similarity	0.6047	NPC474077
Remote Similarity	0.6045	NPC326333
Remote Similarity	0.6044	NPC128115
Remote Similarity	0.6041	NPC254700
Remote Similarity	0.6041	NPC471178
Remote Similarity	0.6038	NPC472191
Remote Similarity	0.6036	NPC189661
Remote Similarity	0.603	NPC269383
Remote Similarity	0.603	NPC151030
Remote Similarity	0.6029	NPC475411
Remote Similarity	0.6028	NPC249040
Remote Similarity	0.6028	NPC329793
Remote Similarity	0.602	NPC133470
Remote Similarity	0.602	NPC471177
Remote Similarity	0.602	NPC177404
Remote Similarity	0.602	NPC289776
Remote Similarity	0.602	NPC191863
Remote Similarity	0.602	NPC124542
Remote Similarity	0.602	NPC59779
Remote Similarity	0.6019	NPC469440
Remote Similarity	0.6019	NPC85381
Remote Similarity	0.6019	NPC474498
Remote Similarity	0.6019	NPC230313
Remote Similarity	0.6011	NPC473874
Remote Similarity	0.6009	NPC470002
Remote Similarity	0.6009	NPC470001
Remote Similarity	0.6	NPC232600
Remote Similarity	0.6	NPC469831
Remote Similarity	0.6	NPC214368
Remote Similarity	0.6	NPC472330
Remote Similarity	0.6	NPC193267
Remote Similarity	0.6	NPC37957
Remote Similarity	0.6	NPC472329
Remote Similarity	0.6	NPC213530
Remote Similarity	0.6	NPC84508
Remote Similarity	0.6	NPC272375
Remote Similarity	0.5991	NPC473053
Remote Similarity	0.5991	NPC326027
Remote Similarity	0.5991	NPC70259
Remote Similarity	0.5982	NPC305984
Remote Similarity	0.598	NPC45112
Remote Similarity	0.598	NPC271958
Remote Similarity	0.598	NPC263507
Remote Similarity	0.598	NPC134413
Remote Similarity	0.5978	NPC166667
Remote Similarity	0.5971	NPC469829
Remote Similarity	0.5964	NPC66191
Remote Similarity	0.5964	NPC314817
Remote Similarity	0.5964	NPC316297
Remote Similarity	0.5955	NPC471561
Remote Similarity	0.5953	NPC11017
Remote Similarity	0.5953	NPC315957
Remote Similarity	0.5952	NPC11296
Remote Similarity	0.5952	NPC175890
Remote Similarity	0.5952	NPC48490
Remote Similarity	0.5952	NPC274661
Remote Similarity	0.5952	NPC82457
Remote Similarity	0.5951	NPC118776
Remote Similarity	0.595	NPC195392
Remote Similarity	0.595	NPC257354
Remote Similarity	0.5949	NPC276588
Remote Similarity	0.5949	NPC54379
Remote Similarity	0.5949	NPC127674
Remote Similarity	0.5949	NPC193949
Remote Similarity	0.5949	NPC172765
Remote Similarity	0.5949	NPC5238
Remote Similarity	0.5949	NPC278799
Remote Similarity	0.5949	NPC469817
Remote Similarity	0.5949	NPC204828
Remote Similarity	0.5949	NPC207757
Remote Similarity	0.5949	NPC249797
Remote Similarity	0.5949	NPC189266
Remote Similarity	0.5949	NPC39701
Remote Similarity	0.5949	NPC184026
Remote Similarity	0.5949	NPC2413
Remote Similarity	0.5949	NPC295691
Remote Similarity	0.5949	NPC110416
Remote Similarity	0.5947	NPC310118
Remote Similarity	0.5947	NPC329830
Remote Similarity	0.5946	NPC48353
Remote Similarity	0.5945	NPC162484
Remote Similarity	0.5943	NPC43787
Remote Similarity	0.5943	NPC205934
Remote Similarity	0.5942	NPC315542
Remote Similarity	0.5939	NPC166655
Remote Similarity	0.5939	NPC21638
Remote Similarity	0.5939	NPC216816
Remote Similarity	0.5936	NPC198160
Remote Similarity	0.5936	NPC194699
Remote Similarity	0.5936	NPC219350
Remote Similarity	0.5934	NPC247018
Remote Similarity	0.5934	NPC97870
Remote Similarity	0.5934	NPC307123
Remote Similarity	0.593	NPC127362
Remote Similarity	0.5926	NPC476044
Remote Similarity	0.5926	NPC267423
Remote Similarity	0.5924	NPC60295
Remote Similarity	0.5924	NPC280964
Remote Similarity	0.5924	NPC473004
Remote Similarity	0.5924	NPC191132
Remote Similarity	0.5924	NPC141915
Remote Similarity	0.5924	NPC114335
Remote Similarity	0.5922	NPC133306
Remote Similarity	0.5921	NPC280272
Remote Similarity	0.592	NPC43275
Remote Similarity	0.5917	NPC264166
Remote Similarity	0.5917	NPC274291
Remote Similarity	0.5917	NPC301292
Remote Similarity	0.5917	NPC313112
Remote Similarity	0.5917	NPC329708
Remote Similarity	0.5917	NPC118832
Remote Similarity	0.5917	NPC47059
Remote Similarity	0.5917	NPC165349
Remote Similarity	0.5916	NPC476151
Remote Similarity	0.5913	NPC33902
Remote Similarity	0.5913	NPC276674
Remote Similarity	0.5909	NPC205926
Remote Similarity	0.5907	NPC47672

Drug Structure

NPD3065 OpenBabel08211702562D 27 30 0 0 1 0 0 0 0 0999 V2000 2.8345 1.2185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 0.7240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 0.7549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -0.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 -0.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 -0.8445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 0.8565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -0.9771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 0.7549 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9890 1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 -0.1111 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 1.7130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 2.5695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 -0.8565 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 -0.8565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 3.4260 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 -0.9771 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.4725 2.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 2.5695 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7130 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4835 -0.8565 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9670 3.4260 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 22 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 15 2 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 17 24 1 0 0 0 0 18 21 2 3 0 0 0 18 23 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 23 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009776
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	349.16
ALogP	-1.0212
MLogP	2.78
XLogP	2.085
HDA	4
HBD	2
Rotatable Bonds	8
TPSA	71.08
RO5 Violation	0