NPASS drugs

Drug Information

Drug ID:	NPD7244
Drug Name:	palonidipine hydrochloride
Molecular Formula:	C29H34FN3O6
Canonical SMILES:	COC(=O)C1=C(C)NC(=C(C1c1cc(ccc1F)N(=O)=O)C(=O)OCC(CN(Cc1ccccc1)C)(C)C)C
Standard InCHI:	InChI=1S/C29H34FN3O6/c1-18-24(27(34)38-6)26(22-14-21(33(36)37)12-13-23(22)30)25(19(2)31-18)28(35)39-17-29(3,4)16-32(5)15-20-10-8-7-9-11-20/h7-14,26,31H,15-17H2,1-6H3
Standard InCHIKey:	MUNSLZPCNUVWCH-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7244

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	156
0.1-0.2	869
0.2-0.3	3105
0.3-0.4	9624
0.4-0.5	14056
0.5-0.6	2825
0.6-0.7	240
0.7-0.8	12
0.8-0.85	1
0.85-0.9	0
0.9-0.95	2
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	0.94	NPC36836
High Similarity	0.94	NPC63370
Intermediate Similarity	0.8366	NPC190945
Intermediate Similarity	0.733	NPC186669
Intermediate Similarity	0.7176	NPC123241
Intermediate Similarity	0.7119	NPC469726
Intermediate Similarity	0.7119	NPC329338
Intermediate Similarity	0.7095	NPC6974
Intermediate Similarity	0.7079	NPC264482
Intermediate Similarity	0.7079	NPC203202
Intermediate Similarity	0.7052	NPC293458
Intermediate Similarity	0.7035	NPC193410
Intermediate Similarity	0.7033	NPC97584
Intermediate Similarity	0.7	NPC99043
Intermediate Similarity	0.7	NPC218594
Remote Similarity	0.6994	NPC248117
Remote Similarity	0.6989	NPC167724
Remote Similarity	0.6989	NPC224970
Remote Similarity	0.6989	NPC223595
Remote Similarity	0.6977	NPC61013
Remote Similarity	0.6928	NPC282578
Remote Similarity	0.6885	NPC159963
Remote Similarity	0.6828	NPC14994
Remote Similarity	0.68	NPC474058
Remote Similarity	0.6727	NPC319645
Remote Similarity	0.672	NPC25401
Remote Similarity	0.6648	NPC36495
Remote Similarity	0.6647	NPC473541
Remote Similarity	0.6646	NPC173295
Remote Similarity	0.6628	NPC473329
Remote Similarity	0.6614	NPC316405
Remote Similarity	0.661	NPC201424
Remote Similarity	0.6607	NPC475128
Remote Similarity	0.6605	NPC314473
Remote Similarity	0.6593	NPC276993
Remote Similarity	0.6593	NPC21752
Remote Similarity	0.6593	NPC293255
Remote Similarity	0.6593	NPC298851
Remote Similarity	0.6593	NPC181138
Remote Similarity	0.6593	NPC210415
Remote Similarity	0.6593	NPC307640
Remote Similarity	0.6573	NPC99632
Remote Similarity	0.6573	NPC282339
Remote Similarity	0.6571	NPC161827
Remote Similarity	0.657	NPC242000
Remote Similarity	0.6568	NPC308197
Remote Similarity	0.6491	NPC260194
Remote Similarity	0.6481	NPC122235
Remote Similarity	0.648	NPC176983
Remote Similarity	0.6467	NPC159722
Remote Similarity	0.6461	NPC97380
Remote Similarity	0.6461	NPC243673
Remote Similarity	0.6461	NPC63210
Remote Similarity	0.6461	NPC148468
Remote Similarity	0.6461	NPC310403
Remote Similarity	0.6461	NPC263709
Remote Similarity	0.6455	NPC49184
Remote Similarity	0.6444	NPC189116
Remote Similarity	0.6443	NPC19692
Remote Similarity	0.6443	NPC220151
Remote Similarity	0.6441	NPC469536
Remote Similarity	0.6438	NPC226794
Remote Similarity	0.6436	NPC470317
Remote Similarity	0.6416	NPC94602
Remote Similarity	0.6409	NPC52059
Remote Similarity	0.6409	NPC470069
Remote Similarity	0.6406	NPC313293
Remote Similarity	0.6402	NPC471742
Remote Similarity	0.64	NPC314223
Remote Similarity	0.64	NPC87714
Remote Similarity	0.6398	NPC472165
Remote Similarity	0.6389	NPC286871
Remote Similarity	0.6384	NPC473297
Remote Similarity	0.6383	NPC288305
Remote Similarity	0.638	NPC81092
Remote Similarity	0.638	NPC103605
Remote Similarity	0.6374	NPC214960
Remote Similarity	0.6374	NPC279527
Remote Similarity	0.6373	NPC22476
Remote Similarity	0.6373	NPC203628
Remote Similarity	0.6368	NPC52262
Remote Similarity	0.6359	NPC21483
Remote Similarity	0.6359	NPC198205
Remote Similarity	0.6348	NPC29285
Remote Similarity	0.6345	NPC311054
Remote Similarity	0.6345	NPC112752
Remote Similarity	0.6333	NPC225319
Remote Similarity	0.6327	NPC245916
Remote Similarity	0.6324	NPC96901
Remote Similarity	0.6321	NPC473298
Remote Similarity	0.6321	NPC5630
Remote Similarity	0.6313	NPC153694
Remote Similarity	0.6313	NPC211525
Remote Similarity	0.6307	NPC243756
Remote Similarity	0.6302	NPC181928
Remote Similarity	0.6298	NPC472121
Remote Similarity	0.6294	NPC198390
Remote Similarity	0.6287	NPC253476
Remote Similarity	0.6276	NPC474121
Remote Similarity	0.6272	NPC287358
Remote Similarity	0.6271	NPC122106
Remote Similarity	0.6264	NPC478039
Remote Similarity	0.6257	NPC43477
Remote Similarity	0.625	NPC257490
Remote Similarity	0.625	NPC176371
Remote Similarity	0.625	NPC136573
Remote Similarity	0.625	NPC232600
Remote Similarity	0.625	NPC103292
Remote Similarity	0.6244	NPC303214
Remote Similarity	0.6237	NPC177261
Remote Similarity	0.6236	NPC478076
Remote Similarity	0.6231	NPC90358
Remote Similarity	0.6231	NPC107828
Remote Similarity	0.6223	NPC260075
Remote Similarity	0.6219	NPC475223
Remote Similarity	0.6211	NPC39818
Remote Similarity	0.6209	NPC35510
Remote Similarity	0.6209	NPC253667
Remote Similarity	0.6207	NPC477161
Remote Similarity	0.6207	NPC472242
Remote Similarity	0.6205	NPC157311
Remote Similarity	0.6205	NPC231382
Remote Similarity	0.6201	NPC114808
Remote Similarity	0.62	NPC254240
Remote Similarity	0.62	NPC294909
Remote Similarity	0.62	NPC128265
Remote Similarity	0.62	NPC312870
Remote Similarity	0.62	NPC199851
Remote Similarity	0.6198	NPC469460
Remote Similarity	0.6198	NPC322621
Remote Similarity	0.6198	NPC472209
Remote Similarity	0.6196	NPC474926
Remote Similarity	0.6196	NPC470343
Remote Similarity	0.6196	NPC182131
Remote Similarity	0.6196	NPC472244
Remote Similarity	0.6193	NPC34717
Remote Similarity	0.619	NPC321211
Remote Similarity	0.6188	NPC475448
Remote Similarity	0.6188	NPC246983
Remote Similarity	0.6188	NPC279385
Remote Similarity	0.6188	NPC179605
Remote Similarity	0.6188	NPC112373
Remote Similarity	0.6188	NPC258531
Remote Similarity	0.6188	NPC161956
Remote Similarity	0.6183	NPC318183
Remote Similarity	0.6173	NPC55493
Remote Similarity	0.6168	NPC8761
Remote Similarity	0.6168	NPC44805
Remote Similarity	0.6162	NPC473484
Remote Similarity	0.6162	NPC472293
Remote Similarity	0.6162	NPC470971
Remote Similarity	0.6159	NPC250476
Remote Similarity	0.6154	NPC27904
Remote Similarity	0.6154	NPC309531
Remote Similarity	0.6154	NPC472102
Remote Similarity	0.6154	NPC474059
Remote Similarity	0.6154	NPC473008
Remote Similarity	0.615	NPC472296
Remote Similarity	0.615	NPC214626
Remote Similarity	0.615	NPC139085
Remote Similarity	0.615	NPC285622
Remote Similarity	0.615	NPC251212
Remote Similarity	0.615	NPC191310
Remote Similarity	0.615	NPC472297
Remote Similarity	0.6142	NPC471825
Remote Similarity	0.6139	NPC1464
Remote Similarity	0.6138	NPC476326
Remote Similarity	0.6135	NPC192533
Remote Similarity	0.6133	NPC113946
Remote Similarity	0.6131	NPC90967
Remote Similarity	0.6129	NPC472118
Remote Similarity	0.6126	NPC475962
Remote Similarity	0.6125	NPC291962
Remote Similarity	0.6125	NPC226143
Remote Similarity	0.6125	NPC177684
Remote Similarity	0.6124	NPC475763
Remote Similarity	0.612	NPC472117
Remote Similarity	0.6115	NPC472164
Remote Similarity	0.6114	NPC477556
Remote Similarity	0.6111	NPC259791
Remote Similarity	0.6111	NPC476257
Remote Similarity	0.6111	NPC476129
Remote Similarity	0.6111	NPC476207
Remote Similarity	0.6111	NPC230313
Remote Similarity	0.6111	NPC476205
Remote Similarity	0.6111	NPC476256
Remote Similarity	0.6111	NPC476206
Remote Similarity	0.6111	NPC476212
Remote Similarity	0.6108	NPC278887
Remote Similarity	0.6103	NPC102338
Remote Similarity	0.6103	NPC111602
Remote Similarity	0.6103	NPC63199
Remote Similarity	0.6103	NPC196251
Remote Similarity	0.6098	NPC474905
Remote Similarity	0.6096	NPC292265
Remote Similarity	0.6095	NPC474473
Remote Similarity	0.6094	NPC477159
Remote Similarity	0.6091	NPC472292
Remote Similarity	0.6089	NPC469732
Remote Similarity	0.6084	NPC101372

Drug Structure

NPD7244 OpenBabel08211711362D 40 42 0 0 1 0 0 0 0 0999 V2000 0.8459 2.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 -4.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 -4.2645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -5.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -4.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -6.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2294 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -5.8605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 -4.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -2.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8459 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -3.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 0.4884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 0.9767 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -3.4186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -3.4186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 0.9767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -1.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -3.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 -3.9070 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 2.4419 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.9535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 1.4651 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 32 1 0 0 0 0 6 38 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 23 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 29 1 0 0 0 0 16 32 1 0 0 0 0 17 29 1 0 0 0 0 17 39 1 0 0 0 0 18 24 2 0 0 0 0 18 31 1 0 0 0 0 19 25 2 0 0 0 0 19 31 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 27 34 2 0 0 0 0 27 38 1 0 0 0 0 28 35 2 0 0 0 0 28 39 1 0 0 0 0 31 40 1 0 0 0 0 33 36 2 0 0 0 0 33 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009985
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	539.24
ALogP	2.2998
MLogP	3.55
XLogP	7.469
HDA	6
HBD	1
Rotatable Bonds	20
TPSA	111.01
RO5 Violation	2