NPASS drugs

Drug Information

Drug ID:	NPD7217
Drug Name:	Piperaquine
Molecular Formula:	C29H32Cl2N6
Canonical SMILES:	Clc1ccc2c(c1)nccc2N1CCN(CC1)CCCN1CCN(CC1)c1ccnc2c1ccc(c2)Cl
Standard InCHI:	InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2
Standard InCHIKey:	UCRHFBCYFMIWHC-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7217

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	1043
0.1-0.2	10904
0.2-0.3	13195
0.3-0.4	2776
0.4-0.5	1431
0.5-0.6	1081
0.6-0.7	405
0.7-0.8	54
0.8-0.85	1
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	0.8457	NPC476464
Intermediate Similarity	0.7987	NPC315348
Intermediate Similarity	0.7987	NPC32002
Intermediate Similarity	0.7977	NPC297034
Intermediate Similarity	0.7811	NPC477591
Intermediate Similarity	0.7771	NPC40070
Intermediate Similarity	0.7759	NPC201634
Intermediate Similarity	0.775	NPC314102
Intermediate Similarity	0.775	NPC251722
Intermediate Similarity	0.7627	NPC280852
Intermediate Similarity	0.7532	NPC476131
Intermediate Similarity	0.753	NPC86288
Intermediate Similarity	0.7484	NPC69914
Intermediate Similarity	0.7484	NPC46358
Intermediate Similarity	0.7457	NPC229173
Intermediate Similarity	0.7401	NPC474897
Intermediate Similarity	0.7371	NPC317105
Intermediate Similarity	0.7368	NPC325903
Intermediate Similarity	0.7325	NPC476322
Intermediate Similarity	0.7308	NPC314919
Intermediate Similarity	0.7305	NPC20144
Intermediate Similarity	0.7303	NPC116961
Intermediate Similarity	0.7299	NPC474880
Intermediate Similarity	0.7299	NPC221786
Intermediate Similarity	0.7278	NPC471579
Intermediate Similarity	0.7273	NPC169433
Intermediate Similarity	0.7267	NPC138842
Intermediate Similarity	0.7235	NPC470111
Intermediate Similarity	0.7228	NPC83381
Intermediate Similarity	0.7209	NPC470233
Intermediate Similarity	0.7196	NPC314058
Intermediate Similarity	0.7196	NPC316359
Intermediate Similarity	0.7196	NPC315617
Intermediate Similarity	0.7196	NPC316018
Intermediate Similarity	0.7176	NPC63545
Intermediate Similarity	0.7143	NPC167635
Intermediate Similarity	0.7135	NPC179787
Intermediate Similarity	0.7135	NPC469811
Intermediate Similarity	0.7135	NPC201380
Intermediate Similarity	0.7108	NPC150259
Intermediate Similarity	0.7108	NPC471312
Intermediate Similarity	0.7102	NPC475990
Intermediate Similarity	0.7097	NPC467063
Intermediate Similarity	0.7093	NPC321911
Intermediate Similarity	0.7079	NPC478182
Intermediate Similarity	0.7076	NPC288838
Intermediate Similarity	0.7052	NPC53947
Intermediate Similarity	0.7051	NPC54102
Intermediate Similarity	0.7051	NPC162689
Intermediate Similarity	0.7029	NPC476219
Intermediate Similarity	0.7024	NPC88097
Intermediate Similarity	0.7022	NPC470203
Intermediate Similarity	0.7006	NPC293487
Intermediate Similarity	0.7	NPC231536
Intermediate Similarity	0.7	NPC56233
Remote Similarity	0.6995	NPC128244
Remote Similarity	0.6983	NPC478184
Remote Similarity	0.6982	NPC469761
Remote Similarity	0.6982	NPC469767
Remote Similarity	0.6982	NPC469784
Remote Similarity	0.6982	NPC469768
Remote Similarity	0.6982	NPC469779
Remote Similarity	0.6982	NPC469783
Remote Similarity	0.6982	NPC284635
Remote Similarity	0.6982	NPC469780
Remote Similarity	0.6966	NPC215584
Remote Similarity	0.6966	NPC470204
Remote Similarity	0.6966	NPC122141
Remote Similarity	0.6966	NPC44773
Remote Similarity	0.6949	NPC216643
Remote Similarity	0.6949	NPC193740
Remote Similarity	0.6943	NPC91958
Remote Similarity	0.6941	NPC469766
Remote Similarity	0.6927	NPC225018
Remote Similarity	0.6923	NPC34837
Remote Similarity	0.6923	NPC110126
Remote Similarity	0.6923	NPC73767
Remote Similarity	0.6919	NPC157583
Remote Similarity	0.691	NPC56765
Remote Similarity	0.6906	NPC478183
Remote Similarity	0.6905	NPC105127
Remote Similarity	0.6894	NPC122718
Remote Similarity	0.6879	NPC240136
Remote Similarity	0.6879	NPC297486
Remote Similarity	0.6879	NPC471402
Remote Similarity	0.6879	NPC81561
Remote Similarity	0.6875	NPC329825
Remote Similarity	0.6872	NPC81229
Remote Similarity	0.6872	NPC255229
Remote Similarity	0.6865	NPC150048
Remote Similarity	0.6865	NPC203754
Remote Similarity	0.6854	NPC236711
Remote Similarity	0.6852	NPC146373
Remote Similarity	0.6852	NPC245244
Remote Similarity	0.6852	NPC166424
Remote Similarity	0.6851	NPC2165
Remote Similarity	0.6851	NPC195507
Remote Similarity	0.6848	NPC282398
Remote Similarity	0.6845	NPC96102
Remote Similarity	0.6842	NPC476454
Remote Similarity	0.6835	NPC143603
Remote Similarity	0.6833	NPC478185
Remote Similarity	0.6828	NPC237188
Remote Similarity	0.6824	NPC316811
Remote Similarity	0.6816	NPC92796
Remote Similarity	0.6816	NPC135141
Remote Similarity	0.6815	NPC148140
Remote Similarity	0.6813	NPC48564
Remote Similarity	0.6813	NPC265605
Remote Similarity	0.6813	NPC182570
Remote Similarity	0.6807	NPC82295
Remote Similarity	0.6805	NPC84911
Remote Similarity	0.6798	NPC51054
Remote Similarity	0.6793	NPC82331
Remote Similarity	0.6786	NPC198988
Remote Similarity	0.6753	NPC216550
Remote Similarity	0.6746	NPC261195
Remote Similarity	0.6746	NPC29886
Remote Similarity	0.6743	NPC21605
Remote Similarity	0.6742	NPC476297
Remote Similarity	0.674	NPC194881
Remote Similarity	0.6739	NPC91895
Remote Similarity	0.6739	NPC32534
Remote Similarity	0.6728	NPC290094
Remote Similarity	0.6725	NPC104483
Remote Similarity	0.6722	NPC206819
Remote Similarity	0.6722	NPC318065
Remote Similarity	0.672	NPC469938
Remote Similarity	0.6707	NPC256893
Remote Similarity	0.6686	NPC279081
Remote Similarity	0.6686	NPC59084
Remote Similarity	0.6686	NPC143872
Remote Similarity	0.6686	NPC115611
Remote Similarity	0.6684	NPC474958
Remote Similarity	0.6684	NPC255909
Remote Similarity	0.6667	NPC286427
Remote Similarity	0.6667	NPC105818
Remote Similarity	0.6667	NPC265576
Remote Similarity	0.6667	NPC129721
Remote Similarity	0.6667	NPC477611
Remote Similarity	0.6667	NPC24678
Remote Similarity	0.6667	NPC274229
Remote Similarity	0.6647	NPC473868
Remote Similarity	0.6647	NPC63157
Remote Similarity	0.6647	NPC325252
Remote Similarity	0.6646	NPC215519
Remote Similarity	0.663	NPC41257
Remote Similarity	0.6629	NPC285731
Remote Similarity	0.6629	NPC469525
Remote Similarity	0.6629	NPC314372
Remote Similarity	0.6615	NPC15102
Remote Similarity	0.6615	NPC99939
Remote Similarity	0.6615	NPC308931
Remote Similarity	0.6612	NPC90723
Remote Similarity	0.6609	NPC190296
Remote Similarity	0.6607	NPC101165
Remote Similarity	0.6606	NPC202957
Remote Similarity	0.6606	NPC169625
Remote Similarity	0.6598	NPC103119
Remote Similarity	0.6592	NPC469765
Remote Similarity	0.6592	NPC469760
Remote Similarity	0.6592	NPC259644
Remote Similarity	0.6592	NPC73952
Remote Similarity	0.6592	NPC25008
Remote Similarity	0.6592	NPC469786
Remote Similarity	0.6592	NPC469763
Remote Similarity	0.659	NPC230002
Remote Similarity	0.659	NPC2949
Remote Similarity	0.6585	NPC27740
Remote Similarity	0.6579	NPC187827
Remote Similarity	0.6579	NPC472105
Remote Similarity	0.6566	NPC471313
Remote Similarity	0.6566	NPC471311
Remote Similarity	0.6561	NPC59269
Remote Similarity	0.6559	NPC97343
Remote Similarity	0.6556	NPC70922
Remote Similarity	0.6556	NPC211572
Remote Similarity	0.6556	NPC80597
Remote Similarity	0.6556	NPC212376
Remote Similarity	0.6556	NPC75540
Remote Similarity	0.6545	NPC307191
Remote Similarity	0.6538	NPC27802
Remote Similarity	0.6534	NPC204141
Remote Similarity	0.6534	NPC159856
Remote Similarity	0.6527	NPC89490
Remote Similarity	0.6526	NPC12649
Remote Similarity	0.6519	NPC469785
Remote Similarity	0.651	NPC472104
Remote Similarity	0.6505	NPC63751
Remote Similarity	0.65	NPC200214
Remote Similarity	0.6492	NPC24864
Remote Similarity	0.6489	NPC472123
Remote Similarity	0.6488	NPC329896
Remote Similarity	0.6488	NPC475090
Remote Similarity	0.6488	NPC475105
Remote Similarity	0.6488	NPC175916
Remote Similarity	0.6484	NPC469762
Remote Similarity	0.648	NPC33421
Remote Similarity	0.6477	NPC108011
Remote Similarity	0.6471	NPC473930

Drug Structure

NPD7217 OpenBabel08211711362D 37 42 0 0 0 0 0 0 0 0999 V2000 -6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 1.5000 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 -9.5263 0.5000 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 -11.2583 -1.5000 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 -12.1244 -1.0000 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 -6.9282 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -11.2583 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 -10.3923 2.0000 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 -10.3923 -0.0000 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 -11.2583 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3923 -1.0000 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 -10.3923 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 -0.0000 0.0000 N 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 -7.7942 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 22 1 0 0 0 0 3 5 2 0 0 0 0 3 23 1 0 0 0 0 4 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 28 2 0 0 0 0 7 9 1 0 0 0 0 7 29 2 0 0 0 0 8 32 2 0 0 0 0 9 33 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 27 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 25 27 2 0 0 0 0 25 29 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 36 1 0 0 0 0 29 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001504
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	122262
ChEBI
CAS Number

Drug Properties

Molecular Weight	534.21
ALogP	1.3694
MLogP	3.77
XLogP	4.458
HDA	6
HBD	0
Rotatable Bonds	8
TPSA	38.74
RO5 Violation	0