NPASS drugs

Drug Information

Drug ID:	NPD1106
Drug Name:	Declopramide
Molecular Formula:	C13H20ClN3O
Canonical SMILES:	CCN(CCN=C(c1ccc(c(c1)Cl)N)O)CC
Standard InCHI:	InChI=1S/C13H20ClN3O/c1-3-17(4-2)8-7-16-13(18)10-5-6-12(15)11(14)9-10/h5-6,9H,3-4,7-8,15H2,1-2H3,(H,16,18)
Standard InCHIKey:	YEYAKZXEBSVURO-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1106

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	196
0.1-0.2	2238
0.2-0.3	10101
0.3-0.4	11071
0.4-0.5	5271
0.5-0.6	1889
0.6-0.7	119
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	0.75	NPC37584
Intermediate Similarity	0.7343	NPC476689
Intermediate Similarity	0.7343	NPC476685
Intermediate Similarity	0.7343	NPC476687
Intermediate Similarity	0.7007	NPC184437
Remote Similarity	0.6929	NPC317564
Remote Similarity	0.68	NPC159589
Remote Similarity	0.6794	NPC471310
Remote Similarity	0.6739	NPC470550
Remote Similarity	0.6739	NPC205652
Remote Similarity	0.6735	NPC226662
Remote Similarity	0.669	NPC205946
Remote Similarity	0.6689	NPC325599
Remote Similarity	0.6688	NPC254798
Remote Similarity	0.6643	NPC147957
Remote Similarity	0.6575	NPC325013
Remote Similarity	0.6541	NPC178681
Remote Similarity	0.6527	NPC238430
Remote Similarity	0.6497	NPC477890
Remote Similarity	0.6494	NPC319645
Remote Similarity	0.648	NPC198747
Remote Similarity	0.6467	NPC314098
Remote Similarity	0.6463	NPC474926
Remote Similarity	0.6458	NPC150323
Remote Similarity	0.6454	NPC222982
Remote Similarity	0.6452	NPC472243
Remote Similarity	0.6443	NPC101372
Remote Similarity	0.6412	NPC33168
Remote Similarity	0.6407	NPC476118
Remote Similarity	0.6387	NPC471312
Remote Similarity	0.6376	NPC476950
Remote Similarity	0.6369	NPC472241
Remote Similarity	0.6333	NPC197680
Remote Similarity	0.6333	NPC259098
Remote Similarity	0.6328	NPC78154
Remote Similarity	0.6324	NPC211551
Remote Similarity	0.631	NPC189116
Remote Similarity	0.6308	NPC476483
Remote Similarity	0.6304	NPC77294
Remote Similarity	0.6303	NPC141353
Remote Similarity	0.6289	NPC472103
Remote Similarity	0.628	NPC471132
Remote Similarity	0.6268	NPC471318
Remote Similarity	0.625	NPC470877
Remote Similarity	0.625	NPC133470
Remote Similarity	0.625	NPC472242
Remote Similarity	0.625	NPC191863
Remote Similarity	0.625	NPC289776
Remote Similarity	0.6234	NPC313352
Remote Similarity	0.6231	NPC265521
Remote Similarity	0.6218	NPC287358
Remote Similarity	0.6215	NPC471785
Remote Similarity	0.6215	NPC133306
Remote Similarity	0.6214	NPC9336
Remote Similarity	0.6211	NPC259678
Remote Similarity	0.6202	NPC209764
Remote Similarity	0.6202	NPC74936
Remote Similarity	0.6202	NPC121872
Remote Similarity	0.6202	NPC141139
Remote Similarity	0.6202	NPC78041
Remote Similarity	0.6202	NPC159178
Remote Similarity	0.6202	NPC471307
Remote Similarity	0.6196	NPC288445
Remote Similarity	0.619	NPC273830
Remote Similarity	0.616	NPC146703
Remote Similarity	0.6158	NPC192270
Remote Similarity	0.6148	NPC214200
Remote Similarity	0.6148	NPC228400
Remote Similarity	0.6139	NPC242933
Remote Similarity	0.6139	NPC243162
Remote Similarity	0.6131	NPC147000
Remote Similarity	0.6131	NPC226778
Remote Similarity	0.6131	NPC150254
Remote Similarity	0.6131	NPC304761
Remote Similarity	0.6129	NPC253476
Remote Similarity	0.6124	NPC272375
Remote Similarity	0.6119	NPC164514
Remote Similarity	0.6119	NPC108606
Remote Similarity	0.6119	NPC226096
Remote Similarity	0.6119	NPC290515
Remote Similarity	0.6119	NPC303611
Remote Similarity	0.6118	NPC159319
Remote Similarity	0.6118	NPC32028
Remote Similarity	0.6115	NPC166667
Remote Similarity	0.6115	NPC76327
Remote Similarity	0.6114	NPC288785
Remote Similarity	0.6103	NPC327226
Remote Similarity	0.6096	NPC229353
Remote Similarity	0.6095	NPC131718
Remote Similarity	0.6095	NPC27904
Remote Similarity	0.6094	NPC473031
Remote Similarity	0.6092	NPC259545
Remote Similarity	0.609	NPC3371
Remote Similarity	0.6078	NPC472245
Remote Similarity	0.6077	NPC232872
Remote Similarity	0.6071	NPC469428
Remote Similarity	0.6061	NPC471309
Remote Similarity	0.6059	NPC47298
Remote Similarity	0.6059	NPC476231
Remote Similarity	0.6059	NPC315214
Remote Similarity	0.6059	NPC85651
Remote Similarity	0.6054	NPC283760
Remote Similarity	0.6049	NPC470824
Remote Similarity	0.6045	NPC232340
Remote Similarity	0.6044	NPC295287
Remote Similarity	0.604	NPC109151
Remote Similarity	0.6034	NPC158129
Remote Similarity	0.6032	NPC15839
Remote Similarity	0.6028	NPC255721
Remote Similarity	0.6025	NPC60553
Remote Similarity	0.6015	NPC20142
Remote Similarity	0.6015	NPC215351
Remote Similarity	0.6014	NPC130931
Remote Similarity	0.6014	NPC256838
Remote Similarity	0.6013	NPC212125
Remote Similarity	0.6013	NPC306397
Remote Similarity	0.6013	NPC126637
Remote Similarity	0.6013	NPC150863
Remote Similarity	0.6012	NPC317430
Remote Similarity	0.6012	NPC472100
Remote Similarity	0.6	NPC313466
Remote Similarity	0.6	NPC471294
Remote Similarity	0.6	NPC43477
Remote Similarity	0.6	NPC173991
Remote Similarity	0.5988	NPC471130
Remote Similarity	0.5985	NPC318154
Remote Similarity	0.5975	NPC181527
Remote Similarity	0.5972	NPC296163
Remote Similarity	0.5971	NPC474559
Remote Similarity	0.5967	NPC316141
Remote Similarity	0.5965	NPC88970
Remote Similarity	0.596	NPC317758
Remote Similarity	0.5957	NPC153690
Remote Similarity	0.5954	NPC278887
Remote Similarity	0.5951	NPC311658
Remote Similarity	0.5932	NPC471743
Remote Similarity	0.5931	NPC118202
Remote Similarity	0.593	NPC102423
Remote Similarity	0.5929	NPC231705
Remote Similarity	0.5923	NPC111233
Remote Similarity	0.5923	NPC30445
Remote Similarity	0.5923	NPC12429
Remote Similarity	0.5921	NPC474479
Remote Similarity	0.5918	NPC313449
Remote Similarity	0.5918	NPC192209
Remote Similarity	0.5915	NPC258056
Remote Similarity	0.5915	NPC470127
Remote Similarity	0.5912	NPC70201
Remote Similarity	0.5912	NPC29601
Remote Similarity	0.5912	NPC471742
Remote Similarity	0.5909	NPC34508
Remote Similarity	0.5909	NPC313791
Remote Similarity	0.5906	NPC326232
Remote Similarity	0.5901	NPC314113
Remote Similarity	0.5899	NPC293472
Remote Similarity	0.5897	NPC48909
Remote Similarity	0.5896	NPC161972
Remote Similarity	0.5896	NPC303045
Remote Similarity	0.589	NPC317254
Remote Similarity	0.589	NPC101139
Remote Similarity	0.5887	NPC142297
Remote Similarity	0.5886	NPC126481
Remote Similarity	0.5882	NPC153694
Remote Similarity	0.5882	NPC250476
Remote Similarity	0.5882	NPC476249
Remote Similarity	0.5882	NPC314278
Remote Similarity	0.5882	NPC211525
Remote Similarity	0.5879	NPC315829
Remote Similarity	0.5879	NPC161292
Remote Similarity	0.5874	NPC474149
Remote Similarity	0.5873	NPC307456
Remote Similarity	0.5872	NPC16667
Remote Similarity	0.5871	NPC280807
Remote Similarity	0.5871	NPC314431
Remote Similarity	0.5866	NPC72980
Remote Similarity	0.5859	NPC471663
Remote Similarity	0.5857	NPC313810
Remote Similarity	0.5854	NPC119569
Remote Similarity	0.5852	NPC25565
Remote Similarity	0.5848	NPC84508
Remote Similarity	0.5847	NPC171171
Remote Similarity	0.5844	NPC469949
Remote Similarity	0.5844	NPC478079
Remote Similarity	0.5843	NPC300596
Remote Similarity	0.5843	NPC134586
Remote Similarity	0.5843	NPC237649
Remote Similarity	0.5833	NPC39822
Remote Similarity	0.5833	NPC191444
Remote Similarity	0.5833	NPC172128
Remote Similarity	0.5827	NPC311660
Remote Similarity	0.5827	NPC68055
Remote Similarity	0.5827	NPC178902
Remote Similarity	0.5824	NPC285469
Remote Similarity	0.5819	NPC472123
Remote Similarity	0.5818	NPC478039
Remote Similarity	0.5818	NPC264589
Remote Similarity	0.5816	NPC327481
Remote Similarity	0.5814	NPC68650
Remote Similarity	0.5813	NPC316906
Remote Similarity	0.581	NPC211997

Drug Structure

NPD1106 OpenBabel08201723592D 21 21 0 0 0 0 0 0 0 0999 V2000 4.3301 -4.5000 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 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 -0.8660 -0.5000 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 2.5981 -3.5000 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 -0.0000 -2.0000 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 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 3 0 0 0 13 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010577
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	269.13
ALogP	0.4304
MLogP	2.34
XLogP	2.006
HDA	4
HBD	2
Rotatable Bonds	11
TPSA	61.85
RO5 Violation	0