NPASS drugs

Drug Information

Drug ID:	NPD3894
Drug Name:	DuP-129
Molecular Formula:	C20H21F7N2O
Canonical SMILES:	CN1[C@H](CC(=O)C2CCCCC2)C(N=C1c1ccc(cc1)F)(C(F)(F)F)C(F)(F)F
Standard InCHI:	InChI=1S/C20H21F7N2O/c1-29-16(11-15(30)12-5-3-2-4-6-12)18(19(22,23)24,20(25,26)27)28-17(29)13-7-9-14(21)10-8-13/h7-10,12,16H,2-6,11H2,1H3/t16-/m1/s1
Standard InCHIKey:	FSZAVFQRBNQAFS-MRXNPFEDSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3894

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	181
0.1-0.2	1432
0.2-0.3	7825
0.3-0.4	14698
0.4-0.5	5486
0.5-0.6	1172
0.6-0.7	96
0.7-0.8	0
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
Remote Similarity	0.6667	NPC473418
Remote Similarity	0.6667	NPC167336
Remote Similarity	0.6544	NPC288232
Remote Similarity	0.6532	NPC7067
Remote Similarity	0.6522	NPC220698
Remote Similarity	0.6512	NPC471317
Remote Similarity	0.6489	NPC45033
Remote Similarity	0.6486	NPC300299
Remote Similarity	0.6462	NPC469974
Remote Similarity	0.6449	NPC192209
Remote Similarity	0.6449	NPC470545
Remote Similarity	0.6429	NPC200964
Remote Similarity	0.6429	NPC471320
Remote Similarity	0.6429	NPC471319
Remote Similarity	0.6429	NPC27833
Remote Similarity	0.6403	NPC470546
Remote Similarity	0.64	NPC132636
Remote Similarity	0.6395	NPC53044
Remote Similarity	0.6395	NPC207428
Remote Similarity	0.6389	NPC477937
Remote Similarity	0.6382	NPC471574
Remote Similarity	0.6377	NPC285926
Remote Similarity	0.6377	NPC315276
Remote Similarity	0.6377	NPC470544
Remote Similarity	0.6377	NPC14672
Remote Similarity	0.635	NPC33742
Remote Similarity	0.6349	NPC108339
Remote Similarity	0.6319	NPC79698
Remote Similarity	0.6304	NPC188010
Remote Similarity	0.6301	NPC473322
Remote Similarity	0.6284	NPC194857
Remote Similarity	0.6284	NPC325479
Remote Similarity	0.6284	NPC473962
Remote Similarity	0.6284	NPC32858
Remote Similarity	0.6277	NPC35850
Remote Similarity	0.6277	NPC276949
Remote Similarity	0.6273	NPC84317
Remote Similarity	0.6268	NPC71684
Remote Similarity	0.626	NPC202613
Remote Similarity	0.6259	NPC200589
Remote Similarity	0.6258	NPC136002
Remote Similarity	0.6241	NPC473498
Remote Similarity	0.6241	NPC226143
Remote Similarity	0.624	NPC470926
Remote Similarity	0.6216	NPC255447
Remote Similarity	0.6209	NPC207554
Remote Similarity	0.6207	NPC101719
Remote Similarity	0.6196	NPC154478
Remote Similarity	0.619	NPC150863
Remote Similarity	0.6187	NPC473573
Remote Similarity	0.6181	NPC474082
Remote Similarity	0.6181	NPC175726
Remote Similarity	0.617	NPC264580
Remote Similarity	0.6169	NPC2823
Remote Similarity	0.6165	NPC476198
Remote Similarity	0.6159	NPC296163
Remote Similarity	0.6159	NPC187036
Remote Similarity	0.6148	NPC164802
Remote Similarity	0.6144	NPC83214
Remote Similarity	0.6143	NPC239357
Remote Similarity	0.6142	NPC469330
Remote Similarity	0.6142	NPC471309
Remote Similarity	0.6138	NPC222466
Remote Similarity	0.6127	NPC291962
Remote Similarity	0.6127	NPC177684
Remote Similarity	0.6122	NPC476950
Remote Similarity	0.6122	NPC478079
Remote Similarity	0.6107	NPC126458
Remote Similarity	0.609	NPC275467
Remote Similarity	0.6084	NPC258531
Remote Similarity	0.6084	NPC271797
Remote Similarity	0.6084	NPC21174
Remote Similarity	0.6084	NPC161956
Remote Similarity	0.6084	NPC112373
Remote Similarity	0.6081	NPC116057
Remote Similarity	0.6081	NPC313722
Remote Similarity	0.6081	NPC111428
Remote Similarity	0.6077	NPC322598
Remote Similarity	0.6069	NPC6975
Remote Similarity	0.6065	NPC161069
Remote Similarity	0.6058	NPC319579
Remote Similarity	0.6048	NPC473031
Remote Similarity	0.6045	NPC474695
Remote Similarity	0.6042	NPC257490
Remote Similarity	0.604	NPC314431
Remote Similarity	0.604	NPC280807
Remote Similarity	0.604	NPC472245
Remote Similarity	0.6039	NPC153007
Remote Similarity	0.6024	NPC476231
Remote Similarity	0.6016	NPC322040
Remote Similarity	0.6	NPC269398
Remote Similarity	0.6	NPC263493
Remote Similarity	0.6	NPC471318
Remote Similarity	0.6	NPC471447
Remote Similarity	0.6	NPC183722
Remote Similarity	0.6	NPC472258
Remote Similarity	0.5988	NPC117032
Remote Similarity	0.5987	NPC209509
Remote Similarity	0.5987	NPC248283
Remote Similarity	0.5978	NPC471196
Remote Similarity	0.5978	NPC471195
Remote Similarity	0.5975	NPC324445
Remote Similarity	0.5974	NPC470884
Remote Similarity	0.5974	NPC476133
Remote Similarity	0.5974	NPC98424
Remote Similarity	0.5974	NPC92784
Remote Similarity	0.5974	NPC178662
Remote Similarity	0.5973	NPC472413
Remote Similarity	0.5972	NPC478016
Remote Similarity	0.5972	NPC478014
Remote Similarity	0.5972	NPC478015
Remote Similarity	0.5971	NPC474584
Remote Similarity	0.5969	NPC256452
Remote Similarity	0.596	NPC44805
Remote Similarity	0.596	NPC8761
Remote Similarity	0.5959	NPC283130
Remote Similarity	0.5959	NPC328683
Remote Similarity	0.5956	NPC55529
Remote Similarity	0.5952	NPC470877
Remote Similarity	0.5952	NPC471130
Remote Similarity	0.5951	NPC295021
Remote Similarity	0.595	NPC231986
Remote Similarity	0.5949	NPC314114
Remote Similarity	0.5944	NPC310467
Remote Similarity	0.594	NPC329375
Remote Similarity	0.5932	NPC271642
Remote Similarity	0.5931	NPC202521
Remote Similarity	0.5926	NPC143516
Remote Similarity	0.5912	NPC311658
Remote Similarity	0.5912	NPC138775
Remote Similarity	0.5909	NPC12730
Remote Similarity	0.5906	NPC159178
Remote Similarity	0.5906	NPC78041
Remote Similarity	0.5906	NPC316108
Remote Similarity	0.5906	NPC141139
Remote Similarity	0.5906	NPC209764
Remote Similarity	0.5906	NPC121872
Remote Similarity	0.5906	NPC74936
Remote Similarity	0.5906	NPC471307
Remote Similarity	0.5894	NPC157311
Remote Similarity	0.5891	NPC246757
Remote Similarity	0.5891	NPC291070
Remote Similarity	0.589	NPC252878
Remote Similarity	0.5882	NPC474804
Remote Similarity	0.5882	NPC130898
Remote Similarity	0.5882	NPC474973
Remote Similarity	0.5882	NPC191215
Remote Similarity	0.5882	NPC327481
Remote Similarity	0.5882	NPC274089
Remote Similarity	0.5882	NPC9796
Remote Similarity	0.5878	NPC47667
Remote Similarity	0.5875	NPC478039
Remote Similarity	0.5874	NPC169328
Remote Similarity	0.5862	NPC190663
Remote Similarity	0.5862	NPC476990
Remote Similarity	0.586	NPC197682
Remote Similarity	0.586	NPC471164
Remote Similarity	0.586	NPC139326
Remote Similarity	0.5855	NPC40364
Remote Similarity	0.5854	NPC104070
Remote Similarity	0.5854	NPC119677
Remote Similarity	0.585	NPC46427
Remote Similarity	0.585	NPC472415
Remote Similarity	0.585	NPC35996
Remote Similarity	0.5849	NPC262077
Remote Similarity	0.5847	NPC98976
Remote Similarity	0.5846	NPC303045
Remote Similarity	0.5846	NPC329430
Remote Similarity	0.5846	NPC161972
Remote Similarity	0.5844	NPC314835
Remote Similarity	0.5843	NPC104345
Remote Similarity	0.584	NPC203076
Remote Similarity	0.5839	NPC254798
Remote Similarity	0.5838	NPC165285
Remote Similarity	0.5833	NPC469560
Remote Similarity	0.5833	NPC65408
Remote Similarity	0.5833	NPC88970
Remote Similarity	0.5833	NPC194881
Remote Similarity	0.5828	NPC9856
Remote Similarity	0.5823	NPC476978
Remote Similarity	0.5821	NPC239854
Remote Similarity	0.5818	NPC473297
Remote Similarity	0.5817	NPC328070
Remote Similarity	0.5813	NPC16188
Remote Similarity	0.5811	NPC22746
Remote Similarity	0.5811	NPC285394
Remote Similarity	0.5808	NPC469243
Remote Similarity	0.5806	NPC471123
Remote Similarity	0.5806	NPC325599
Remote Similarity	0.5806	NPC471264
Remote Similarity	0.5806	NPC471265
Remote Similarity	0.5806	NPC208725
Remote Similarity	0.5806	NPC169016
Remote Similarity	0.5802	NPC25565
Remote Similarity	0.58	NPC319766
Remote Similarity	0.5797	NPC473676
Remote Similarity	0.5796	NPC168113
Remote Similarity	0.5789	NPC130309
Remote Similarity	0.5786	NPC478040
Remote Similarity	0.5786	NPC5620

Drug Structure

NPD3894 OpenBabel08211704332D 30 32 0 0 1 0 0 0 0 0999 V2000 0.9861 2.3073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6853 1.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2909 1.0436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1153 2.7140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3265 0.9423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 2.6126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 2.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 2.9038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 1.7268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 1.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 2.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7922 1.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 0.6382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1014 0.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 -0.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 -2.1304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -0.7716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4605 2.9038 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 -3.0162 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -2.2317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -2.5248 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 -0.8729 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 0.0129 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6316 -1.7360 0.0000 F 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 0.7845 1.3588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2222 2.4099 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 12 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 14 21 1 0 0 0 0 15 30 2 0 0 0 0 16 11 1 6 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 28 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016419
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	438.15
ALogP	1.2398
MLogP	2.56
XLogP	7.12
HDA	3
HBD	0
Rotatable Bonds	14
TPSA	32.67
RO5 Violation	1