NPASS drugs

Drug Information

Drug ID:	NPD6472
Drug Name:	paliroden
Molecular Formula:	C26H24F3N
Canonical SMILES:	FC(c1cccc(c1)C1=CCN(CC1)CCc1ccc(cc1)c1ccccc1)(F)F
Standard InCHI:	InChI=1S/C26H24F3N/c27-26(28,29)25-8-4-7-24(19-25)23-14-17-30(18-15-23)16-13-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-12,14,19H,13,15-18H2
Standard InCHIKey:	CNEWKIDCGDXBDE-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6472

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	421
0.1-0.2	2300
0.2-0.3	8976
0.3-0.4	13270
0.4-0.5	5061
0.5-0.6	735
0.6-0.7	109
0.7-0.8	18
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	0.7941	NPC239854
Intermediate Similarity	0.7576	NPC470926
Intermediate Similarity	0.7347	NPC60408
Intermediate Similarity	0.734	NPC315216
Intermediate Similarity	0.7312	NPC66270
Intermediate Similarity	0.7312	NPC245896
Intermediate Similarity	0.7253	NPC258492
Intermediate Similarity	0.7253	NPC96835
Intermediate Similarity	0.7222	NPC474695
Intermediate Similarity	0.7216	NPC169016
Intermediate Similarity	0.7184	NPC329430
Intermediate Similarity	0.7174	NPC307195
Intermediate Similarity	0.717	NPC474582
Intermediate Similarity	0.7158	NPC50063
Intermediate Similarity	0.7113	NPC104070
Intermediate Similarity	0.7097	NPC271642
Intermediate Similarity	0.7083	NPC231986
Intermediate Similarity	0.7053	NPC159661
Remote Similarity	0.6989	NPC98976
Remote Similarity	0.6923	NPC72670
Remote Similarity	0.6869	NPC133162
Remote Similarity	0.6848	NPC158028
Remote Similarity	0.6848	NPC280135
Remote Similarity	0.6848	NPC1008
Remote Similarity	0.6848	NPC193578
Remote Similarity	0.6848	NPC87099
Remote Similarity	0.6848	NPC226999
Remote Similarity	0.6848	NPC135433
Remote Similarity	0.6848	NPC39799
Remote Similarity	0.6842	NPC3190
Remote Similarity	0.6842	NPC249018
Remote Similarity	0.6809	NPC276699
Remote Similarity	0.6778	NPC267443
Remote Similarity	0.6774	NPC54269
Remote Similarity	0.6771	NPC255345
Remote Similarity	0.6768	NPC119677
Remote Similarity	0.6737	NPC139658
Remote Similarity	0.6733	NPC258046
Remote Similarity	0.6667	NPC290638
Remote Similarity	0.663	NPC139416
Remote Similarity	0.663	NPC213570
Remote Similarity	0.663	NPC246822
Remote Similarity	0.6629	NPC113670
Remote Similarity	0.6598	NPC12857
Remote Similarity	0.6596	NPC244738
Remote Similarity	0.6569	NPC203076
Remote Similarity	0.6559	NPC229235
Remote Similarity	0.6559	NPC251490
Remote Similarity	0.6525	NPC246904
Remote Similarity	0.6517	NPC22786
Remote Similarity	0.6505	NPC305602
Remote Similarity	0.6505	NPC17497
Remote Similarity	0.6486	NPC291610
Remote Similarity	0.6449	NPC322040
Remote Similarity	0.6436	NPC474088
Remote Similarity	0.6422	NPC311242
Remote Similarity	0.6421	NPC1901
Remote Similarity	0.6413	NPC6107
Remote Similarity	0.6404	NPC246588
Remote Similarity	0.6392	NPC110264
Remote Similarity	0.6389	NPC256452
Remote Similarity	0.6383	NPC219246
Remote Similarity	0.6374	NPC32312
Remote Similarity	0.6374	NPC291066
Remote Similarity	0.6374	NPC198023
Remote Similarity	0.6355	NPC473661
Remote Similarity	0.6354	NPC299134
Remote Similarity	0.6354	NPC122327
Remote Similarity	0.6354	NPC112609
Remote Similarity	0.6354	NPC113000
Remote Similarity	0.6333	NPC473573
Remote Similarity	0.6327	NPC325662
Remote Similarity	0.6327	NPC98269
Remote Similarity	0.6316	NPC167336
Remote Similarity	0.6316	NPC473418
Remote Similarity	0.6304	NPC289915
Remote Similarity	0.6304	NPC113837
Remote Similarity	0.6304	NPC178527
Remote Similarity	0.6296	NPC469330
Remote Similarity	0.6277	NPC473206
Remote Similarity	0.6273	NPC472258
Remote Similarity	0.6264	NPC88566
Remote Similarity	0.6264	NPC45756
Remote Similarity	0.6239	NPC108339
Remote Similarity	0.623	NPC313449
Remote Similarity	0.6226	NPC176858
Remote Similarity	0.6222	NPC248705
Remote Similarity	0.6222	NPC150196
Remote Similarity	0.6222	NPC210849
Remote Similarity	0.6222	NPC54368
Remote Similarity	0.6211	NPC263385
Remote Similarity	0.6207	NPC434
Remote Similarity	0.6207	NPC79618
Remote Similarity	0.619	NPC473031
Remote Similarity	0.618	NPC36357
Remote Similarity	0.618	NPC114327
Remote Similarity	0.6168	NPC191444
Remote Similarity	0.6167	NPC187036
Remote Similarity	0.616	NPC316896
Remote Similarity	0.6154	NPC71009
Remote Similarity	0.6147	NPC471309
Remote Similarity	0.6111	NPC147062
Remote Similarity	0.6102	NPC292758
Remote Similarity	0.6102	NPC65855
Remote Similarity	0.6098	NPC192209
Remote Similarity	0.6094	NPC79698
Remote Similarity	0.6091	NPC472880
Remote Similarity	0.6075	NPC470877
Remote Similarity	0.6075	NPC298115
Remote Similarity	0.6048	NPC320656
Remote Similarity	0.6048	NPC264580
Remote Similarity	0.6044	NPC135924
Remote Similarity	0.6036	NPC471320
Remote Similarity	0.6036	NPC471319
Remote Similarity	0.6032	NPC314192
Remote Similarity	0.6032	NPC475915
Remote Similarity	0.6022	NPC155172
Remote Similarity	0.6019	NPC172128
Remote Similarity	0.6019	NPC141139
Remote Similarity	0.6019	NPC74936
Remote Similarity	0.6019	NPC471307
Remote Similarity	0.6019	NPC159178
Remote Similarity	0.6019	NPC209764
Remote Similarity	0.6019	NPC121872
Remote Similarity	0.6019	NPC78041
Remote Similarity	0.6	NPC8235
Remote Similarity	0.6	NPC64270
Remote Similarity	0.5983	NPC473498
Remote Similarity	0.5983	NPC45033
Remote Similarity	0.5981	NPC12429
Remote Similarity	0.5978	NPC29680
Remote Similarity	0.5978	NPC200745
Remote Similarity	0.5963	NPC226438
Remote Similarity	0.5963	NPC220596
Remote Similarity	0.5963	NPC125226
Remote Similarity	0.5955	NPC198841
Remote Similarity	0.5946	NPC161972
Remote Similarity	0.5946	NPC303045
Remote Similarity	0.5935	NPC288232
Remote Similarity	0.5922	NPC242628
Remote Similarity	0.592	NPC220698
Remote Similarity	0.5914	NPC50266
Remote Similarity	0.5909	NPC9856
Remote Similarity	0.5909	NPC124802
Remote Similarity	0.5909	NPC108800
Remote Similarity	0.5902	NPC296163
Remote Similarity	0.5889	NPC120441
Remote Similarity	0.5889	NPC212114
Remote Similarity	0.5889	NPC300345
Remote Similarity	0.5889	NPC65873
Remote Similarity	0.5888	NPC471638
Remote Similarity	0.5882	NPC77294
Remote Similarity	0.587	NPC310758
Remote Similarity	0.587	NPC238023
Remote Similarity	0.5865	NPC126458
Remote Similarity	0.5865	NPC259665
Remote Similarity	0.5865	NPC14326
Remote Similarity	0.5865	NPC89769
Remote Similarity	0.5865	NPC126859
Remote Similarity	0.5859	NPC109151
Remote Similarity	0.5856	NPC474974
Remote Similarity	0.5856	NPC7067
Remote Similarity	0.5851	NPC264470
Remote Similarity	0.5843	NPC149436
Remote Similarity	0.5842	NPC9796
Remote Similarity	0.5833	NPC40488
Remote Similarity	0.5833	NPC22760
Remote Similarity	0.5833	NPC262393
Remote Similarity	0.5826	NPC472879
Remote Similarity	0.5826	NPC316797
Remote Similarity	0.5826	NPC469457
Remote Similarity	0.5825	NPC475289
Remote Similarity	0.5825	NPC475573
Remote Similarity	0.5821	NPC473962
Remote Similarity	0.5812	NPC275467
Remote Similarity	0.5806	NPC66517
Remote Similarity	0.5802	NPC252794
Remote Similarity	0.5789	NPC49994
Remote Similarity	0.5789	NPC322598
Remote Similarity	0.5789	NPC473417
Remote Similarity	0.5789	NPC36440
Remote Similarity	0.5786	NPC470925
Remote Similarity	0.5778	NPC269586
Remote Similarity	0.5778	NPC313663
Remote Similarity	0.5773	NPC200936
Remote Similarity	0.5773	NPC297358
Remote Similarity	0.5764	NPC95075
Remote Similarity	0.5764	NPC253883
Remote Similarity	0.5764	NPC90844
Remote Similarity	0.5764	NPC144863
Remote Similarity	0.576	NPC313673
Remote Similarity	0.5755	NPC267704
Remote Similarity	0.5752	NPC219573
Remote Similarity	0.5752	NPC185208
Remote Similarity	0.575	NPC164802
Remote Similarity	0.5745	NPC21211
Remote Similarity	0.5728	NPC272260
Remote Similarity	0.5727	NPC277277
Remote Similarity	0.5727	NPC26224
Remote Similarity	0.5727	NPC316108

Drug Structure

NPD6472 OpenBabel08211710072D 30 33 0 0 0 0 0 0 0 0999 V2000 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 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 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 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 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 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 -0.8660 1.5000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 21 2 0 0 0 0 6 21 1 0 0 0 0 7 24 1 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 20 2 0 0 0 0 10 12 2 0 0 0 0 10 20 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 23 2 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 30 1 0 0 0 0 17 30 1 0 0 0 0 18 30 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016461
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	407.19
ALogP	1.9295
MLogP	3.88
XLogP	11.24
HDA	1
HBD	0
Rotatable Bonds	9
TPSA	3.24
RO5 Violation	1