NPASS drugs

Drug Information

Drug ID:	NPD5832
Drug Name:	Xaliproden
Molecular Formula:	C24H22F3N
Canonical SMILES:	FC(c1cccc(c1)C1=CCN(CC1)CCc1ccc2c(c1)cccc2)(F)F
Standard InCHI:	InChI=1S/C24H22F3N/c25-24(26,27)23-7-3-6-22(17-23)20-11-14-28(15-12-20)13-10-18-8-9-19-4-1-2-5-21(19)16-18/h1-9,11,16-17H,10,12-15H2
Standard InCHIKey:	WJJYZXPHLSLMGE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5832

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	438
0.1-0.2	2278
0.2-0.3	8715
0.3-0.4	13410
0.4-0.5	5143
0.5-0.6	783
0.6-0.7	95
0.7-0.8	27
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	0.8137	NPC239854
Intermediate Similarity	0.7778	NPC470926
Intermediate Similarity	0.7553	NPC315216
Intermediate Similarity	0.7551	NPC60408
Intermediate Similarity	0.7527	NPC245896
Intermediate Similarity	0.7527	NPC66270
Intermediate Similarity	0.7473	NPC96835
Intermediate Similarity	0.7473	NPC258492
Intermediate Similarity	0.7391	NPC307195
Intermediate Similarity	0.7379	NPC329430
Intermediate Similarity	0.7368	NPC50063
Intermediate Similarity	0.732	NPC104070
Intermediate Similarity	0.7263	NPC159661
Intermediate Similarity	0.7248	NPC474695
Intermediate Similarity	0.7196	NPC474582
Intermediate Similarity	0.7143	NPC72670
Intermediate Similarity	0.7071	NPC169016
Intermediate Similarity	0.7071	NPC133162
Intermediate Similarity	0.7065	NPC158028
Intermediate Similarity	0.7065	NPC39799
Intermediate Similarity	0.7065	NPC87099
Intermediate Similarity	0.7065	NPC1008
Intermediate Similarity	0.7065	NPC135433
Intermediate Similarity	0.7065	NPC193578
Intermediate Similarity	0.7065	NPC280135
Intermediate Similarity	0.7065	NPC226999
Intermediate Similarity	0.7053	NPC3190
Intermediate Similarity	0.7053	NPC249018
Remote Similarity	0.6989	NPC54269
Remote Similarity	0.6979	NPC255345
Remote Similarity	0.6947	NPC271642
Remote Similarity	0.6939	NPC231986
Remote Similarity	0.6931	NPC258046
Remote Similarity	0.6848	NPC139416
Remote Similarity	0.6848	NPC213570
Remote Similarity	0.6848	NPC246822
Remote Similarity	0.6842	NPC98976
Remote Similarity	0.6774	NPC251490
Remote Similarity	0.6667	NPC276699
Remote Similarity	0.6636	NPC322040
Remote Similarity	0.6634	NPC119677
Remote Similarity	0.6632	NPC1901
Remote Similarity	0.663	NPC267443
Remote Similarity	0.663	NPC6107
Remote Similarity	0.6598	NPC139658
Remote Similarity	0.6598	NPC110264
Remote Similarity	0.6593	NPC291066
Remote Similarity	0.6555	NPC246904
Remote Similarity	0.6531	NPC290638
Remote Similarity	0.6522	NPC289915
Remote Similarity	0.6522	NPC113837
Remote Similarity	0.6484	NPC113670
Remote Similarity	0.6465	NPC12857
Remote Similarity	0.6458	NPC244738
Remote Similarity	0.6442	NPC203076
Remote Similarity	0.6421	NPC229235
Remote Similarity	0.6421	NPC263385
Remote Similarity	0.6381	NPC305602
Remote Similarity	0.6381	NPC17497
Remote Similarity	0.6379	NPC79618
Remote Similarity	0.6379	NPC434
Remote Similarity	0.6374	NPC22786
Remote Similarity	0.6374	NPC71009
Remote Similarity	0.6372	NPC291610
Remote Similarity	0.6364	NPC473573
Remote Similarity	0.632	NPC316896
Remote Similarity	0.6311	NPC474088
Remote Similarity	0.6306	NPC311242
Remote Similarity	0.6273	NPC256452
Remote Similarity	0.6273	NPC472880
Remote Similarity	0.6264	NPC246588
Remote Similarity	0.6262	NPC298115
Remote Similarity	0.625	NPC219246
Remote Similarity	0.6239	NPC473661
Remote Similarity	0.6237	NPC32312
Remote Similarity	0.6237	NPC198023
Remote Similarity	0.6237	NPC155172
Remote Similarity	0.6224	NPC299134
Remote Similarity	0.6224	NPC113000
Remote Similarity	0.6224	NPC112609
Remote Similarity	0.6224	NPC122327
Remote Similarity	0.621	NPC320656
Remote Similarity	0.6207	NPC167336
Remote Similarity	0.6207	NPC473418
Remote Similarity	0.62	NPC325662
Remote Similarity	0.62	NPC98269
Remote Similarity	0.619	NPC475915
Remote Similarity	0.619	NPC314192
Remote Similarity	0.6182	NPC469330
Remote Similarity	0.617	NPC178527
Remote Similarity	0.6161	NPC472258
Remote Similarity	0.6147	NPC125226
Remote Similarity	0.6147	NPC220596
Remote Similarity	0.6146	NPC473206
Remote Similarity	0.6129	NPC88566
Remote Similarity	0.6129	NPC45756
Remote Similarity	0.6129	NPC313449
Remote Similarity	0.6126	NPC108339
Remote Similarity	0.6124	NPC79698
Remote Similarity	0.6117	NPC242628
Remote Similarity	0.6111	NPC176858
Remote Similarity	0.6091	NPC108800
Remote Similarity	0.6087	NPC210849
Remote Similarity	0.6087	NPC248705
Remote Similarity	0.6087	NPC238023
Remote Similarity	0.6087	NPC54368
Remote Similarity	0.6087	NPC150196
Remote Similarity	0.6087	NPC310758
Remote Similarity	0.6075	NPC473031
Remote Similarity	0.6066	NPC187036
Remote Similarity	0.6061	NPC124802
Remote Similarity	0.6055	NPC191444
Remote Similarity	0.6044	NPC114327
Remote Similarity	0.6044	NPC36357
Remote Similarity	0.6036	NPC471309
Remote Similarity	0.6022	NPC66517
Remote Similarity	0.6015	NPC89769
Remote Similarity	0.6015	NPC259665
Remote Similarity	0.6015	NPC126859
Remote Similarity	0.6	NPC472879
Remote Similarity	0.6	NPC192209
Remote Similarity	0.6	NPC65855
Remote Similarity	0.6	NPC292758
Remote Similarity	0.5985	NPC40488
Remote Similarity	0.5979	NPC200936
Remote Similarity	0.5978	NPC147062
Remote Similarity	0.597	NPC473962
Remote Similarity	0.5965	NPC49994
Remote Similarity	0.5963	NPC470877
Remote Similarity	0.5957	NPC21211
Remote Similarity	0.5952	NPC264580
Remote Similarity	0.5943	NPC267704
Remote Similarity	0.5929	NPC471319
Remote Similarity	0.5929	NPC470925
Remote Similarity	0.5929	NPC471320
Remote Similarity	0.5929	NPC219573
Remote Similarity	0.5929	NPC185208
Remote Similarity	0.5914	NPC135924
Remote Similarity	0.5909	NPC159178
Remote Similarity	0.5909	NPC121872
Remote Similarity	0.5909	NPC26224
Remote Similarity	0.5909	NPC277277
Remote Similarity	0.5909	NPC471307
Remote Similarity	0.5909	NPC78041
Remote Similarity	0.5909	NPC74936
Remote Similarity	0.5909	NPC209764
Remote Similarity	0.5909	NPC172128
Remote Similarity	0.5909	NPC141139
Remote Similarity	0.5903	NPC90844
Remote Similarity	0.5903	NPC144863
Remote Similarity	0.5903	NPC253883
Remote Similarity	0.5903	NPC95075
Remote Similarity	0.5896	NPC126458
Remote Similarity	0.5893	NPC289883
Remote Similarity	0.5891	NPC109151
Remote Similarity	0.5882	NPC473498
Remote Similarity	0.5882	NPC45033
Remote Similarity	0.5877	NPC324602
Remote Similarity	0.5872	NPC267262
Remote Similarity	0.5872	NPC12429
Remote Similarity	0.587	NPC64270
Remote Similarity	0.587	NPC8235
Remote Similarity	0.5865	NPC66177
Remote Similarity	0.5865	NPC268763
Remote Similarity	0.5865	NPC8305
Remote Similarity	0.5862	NPC476993
Remote Similarity	0.5856	NPC103346
Remote Similarity	0.5856	NPC226438
Remote Similarity	0.5851	NPC29680
Remote Similarity	0.5851	NPC200745
Remote Similarity	0.5841	NPC303045
Remote Similarity	0.5841	NPC161972
Remote Similarity	0.584	NPC288232
Remote Similarity	0.5827	NPC220698
Remote Similarity	0.5824	NPC198841
Remote Similarity	0.5822	NPC92541
Remote Similarity	0.5822	NPC219162
Remote Similarity	0.5821	NPC9856
Remote Similarity	0.5818	NPC418308
Remote Similarity	0.5814	NPC273830
Remote Similarity	0.5806	NPC296163
Remote Similarity	0.5804	NPC128645
Remote Similarity	0.5798	NPC474559
Remote Similarity	0.5789	NPC50266
Remote Similarity	0.5785	NPC77294
Remote Similarity	0.578	NPC471638
Remote Similarity	0.5776	NPC221825
Remote Similarity	0.5766	NPC19256
Remote Similarity	0.5766	NPC325568
Remote Similarity	0.5761	NPC65873
Remote Similarity	0.5761	NPC300345
Remote Similarity	0.5761	NPC212114
Remote Similarity	0.5761	NPC120441
Remote Similarity	0.5755	NPC14326
Remote Similarity	0.5752	NPC474974
Remote Similarity	0.5752	NPC7067
Remote Similarity	0.5739	NPC239185
Remote Similarity	0.5729	NPC264470
Remote Similarity	0.5728	NPC9796
Remote Similarity	0.5727	NPC262393

Drug Structure

NPD5832 OpenBabel08211708292D 28 31 0 0 0 0 0 0 0 0999 V2000 -0.0000 -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 -5.1962 1.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 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 1.7321 0.0000 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 -2.5981 2.5000 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 -0.0000 3.0000 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 -0.8660 1.5000 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 -3.4641 -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 0.8660 -0.5000 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 0.0000 0.0000 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 -4.3301 -0.5000 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 -3.8301 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3301 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 19 2 0 0 0 0 5 21 2 0 0 0 0 6 22 1 0 0 0 0 7 23 2 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 20 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 28 1 0 0 0 0 14 28 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000663
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	128919
ChEBI
CAS Number

Drug Properties

Molecular Weight	381.17
ALogP	1.9295
MLogP	3.66
XLogP	9.886
HDA	1
HBD	0
Rotatable Bonds	8
TPSA	3.24
RO5 Violation	1