NPASS drugs

Drug Information

Drug ID:	NPD4543
Drug Name:	FK-584
Molecular Formula:	C21H25N
Canonical SMILES:	CC(N[C@@H]1C=CC(C1)(c1ccccc1)c1ccccc1)(C)C
Standard InCHI:	InChI=1S/C21H25N/c1-20(2,3)22-19-14-15-21(16-19,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,19,22H,16H2,1-3H3/t19-/m1/s1
Standard InCHIKey:	QMTVTICJRCJOFZ-LJQANCHMSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4543

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	300
0.1-0.2	1515
0.2-0.3	8141
0.3-0.4	14304
0.4-0.5	5325
0.5-0.6	1094
0.6-0.7	185
0.7-0.8	21
0.8-0.85	5
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	0.8404	NPC329430
Intermediate Similarity	0.8315	NPC169016
Intermediate Similarity	0.8315	NPC133162
Intermediate Similarity	0.8023	NPC139658
Intermediate Similarity	0.8	NPC119677
Intermediate Similarity	0.7978	NPC231986
Intermediate Similarity	0.7895	NPC470926
Intermediate Similarity	0.7791	NPC122327
Intermediate Similarity	0.7791	NPC112609
Intermediate Similarity	0.7791	NPC113000
Intermediate Similarity	0.7742	NPC258046
Intermediate Similarity	0.7727	NPC98269
Intermediate Similarity	0.7727	NPC325662
Intermediate Similarity	0.7727	NPC290638
Intermediate Similarity	0.766	NPC60408
Intermediate Similarity	0.764	NPC12857
Intermediate Similarity	0.75	NPC276699
Intermediate Similarity	0.7451	NPC474582
Intermediate Similarity	0.7442	NPC229235
Intermediate Similarity	0.7333	NPC474695
Intermediate Similarity	0.7234	NPC104070
Intermediate Similarity	0.7222	NPC271642
Intermediate Similarity	0.7212	NPC239854
Intermediate Similarity	0.7111	NPC98976
Intermediate Similarity	0.7045	NPC219246
Intermediate Similarity	0.703	NPC469330
Remote Similarity	0.6961	NPC108339
Remote Similarity	0.6893	NPC471320
Remote Similarity	0.6893	NPC471319
Remote Similarity	0.6869	NPC30445
Remote Similarity	0.6863	NPC7067
Remote Similarity	0.6824	NPC22786
Remote Similarity	0.6824	NPC29680
Remote Similarity	0.6818	NPC77294
Remote Similarity	0.681	NPC320656
Remote Similarity	0.68	NPC176858
Remote Similarity	0.6782	NPC178527
Remote Similarity	0.678	NPC475915
Remote Similarity	0.6754	NPC246904
Remote Similarity	0.6744	NPC113670
Remote Similarity	0.6733	NPC191444
Remote Similarity	0.6729	NPC291610
Remote Similarity	0.6721	NPC145754
Remote Similarity	0.6706	NPC210849
Remote Similarity	0.6706	NPC246588
Remote Similarity	0.6705	NPC267443
Remote Similarity	0.6703	NPC244738
Remote Similarity	0.6699	NPC322040
Remote Similarity	0.6697	NPC167336
Remote Similarity	0.6667	NPC203076
Remote Similarity	0.6667	NPC251490
Remote Similarity	0.6639	NPC252794
Remote Similarity	0.6632	NPC159661
Remote Similarity	0.66	NPC17497
Remote Similarity	0.66	NPC305602
Remote Similarity	0.6596	NPC249018
Remote Similarity	0.6596	NPC3190
Remote Similarity	0.656	NPC126458
Remote Similarity	0.6556	NPC213570
Remote Similarity	0.6556	NPC139416
Remote Similarity	0.6556	NPC473206
Remote Similarity	0.6556	NPC246822
Remote Similarity	0.6552	NPC473573
Remote Similarity	0.6545	NPC473418
Remote Similarity	0.6532	NPC40488
Remote Similarity	0.6531	NPC474088
Remote Similarity	0.6525	NPC264580
Remote Similarity	0.6522	NPC54269
Remote Similarity	0.6512	NPC135924
Remote Similarity	0.6496	NPC313673
Remote Similarity	0.6486	NPC473498
Remote Similarity	0.6484	NPC263385
Remote Similarity	0.6477	NPC198023
Remote Similarity	0.6477	NPC155172
Remote Similarity	0.6477	NPC32312
Remote Similarity	0.6477	NPC291066
Remote Similarity	0.6471	NPC36357
Remote Similarity	0.6471	NPC114327
Remote Similarity	0.646	NPC24777
Remote Similarity	0.646	NPC292758
Remote Similarity	0.646	NPC65855
Remote Similarity	0.6455	NPC147000
Remote Similarity	0.6455	NPC150254
Remote Similarity	0.6455	NPC275467
Remote Similarity	0.6455	NPC226778
Remote Similarity	0.6455	NPC304761
Remote Similarity	0.6452	NPC299134
Remote Similarity	0.6442	NPC108800
Remote Similarity	0.6442	NPC473661
Remote Similarity	0.6437	NPC66517
Remote Similarity	0.6437	NPC71009
Remote Similarity	0.6436	NPC473031
Remote Similarity	0.6429	NPC434
Remote Similarity	0.6429	NPC79618
Remote Similarity	0.6413	NPC193578
Remote Similarity	0.6413	NPC39799
Remote Similarity	0.6413	NPC158028
Remote Similarity	0.6413	NPC1008
Remote Similarity	0.6413	NPC87099
Remote Similarity	0.6413	NPC280135
Remote Similarity	0.6413	NPC135433
Remote Similarity	0.6413	NPC226999
Remote Similarity	0.6396	NPC67043
Remote Similarity	0.6381	NPC291070
Remote Similarity	0.6381	NPC246757
Remote Similarity	0.6371	NPC119326
Remote Similarity	0.6364	NPC88566
Remote Similarity	0.6364	NPC71684
Remote Similarity	0.6364	NPC45756
Remote Similarity	0.6355	NPC311242
Remote Similarity	0.6355	NPC472258
Remote Similarity	0.6353	NPC300345
Remote Similarity	0.6353	NPC212114
Remote Similarity	0.6353	NPC120441
Remote Similarity	0.6353	NPC65873
Remote Similarity	0.6344	NPC1901
Remote Similarity	0.6325	NPC113099
Remote Similarity	0.6322	NPC310758
Remote Similarity	0.6322	NPC238023
Remote Similarity	0.6322	NPC150196
Remote Similarity	0.6322	NPC54368
Remote Similarity	0.6322	NPC248705
Remote Similarity	0.6311	NPC470877
Remote Similarity	0.6304	NPC72670
Remote Similarity	0.6273	NPC327226
Remote Similarity	0.6271	NPC101139
Remote Similarity	0.6264	NPC22760
Remote Similarity	0.6263	NPC14326
Remote Similarity	0.6261	NPC319579
Remote Similarity	0.625	NPC159178
Remote Similarity	0.625	NPC141139
Remote Similarity	0.625	NPC209764
Remote Similarity	0.625	NPC78041
Remote Similarity	0.625	NPC316108
Remote Similarity	0.625	NPC172128
Remote Similarity	0.625	NPC121872
Remote Similarity	0.625	NPC74936
Remote Similarity	0.625	NPC471307
Remote Similarity	0.625	NPC200745
Remote Similarity	0.6235	NPC198841
Remote Similarity	0.6235	NPC269586
Remote Similarity	0.6228	NPC302790
Remote Similarity	0.6226	NPC474974
Remote Similarity	0.6224	NPC315216
Remote Similarity	0.6214	NPC12429
Remote Similarity	0.6214	NPC111233
Remote Similarity	0.6211	NPC307195
Remote Similarity	0.6207	NPC147062
Remote Similarity	0.6196	NPC200936
Remote Similarity	0.6196	NPC297358
Remote Similarity	0.6195	NPC45033
Remote Similarity	0.6186	NPC255345
Remote Similarity	0.6183	NPC478140
Remote Similarity	0.618	NPC21211
Remote Similarity	0.618	NPC50266
Remote Similarity	0.6174	NPC158854
Remote Similarity	0.617	NPC212463
Remote Similarity	0.6168	NPC256452
Remote Similarity	0.6168	NPC161972
Remote Similarity	0.6168	NPC303045
Remote Similarity	0.6167	NPC313449
Remote Similarity	0.616	NPC79698
Remote Similarity	0.6154	NPC6107
Remote Similarity	0.6147	NPC164514
Remote Similarity	0.6147	NPC322598
Remote Similarity	0.6147	NPC108606
Remote Similarity	0.6147	NPC226096
Remote Similarity	0.6147	NPC290515
Remote Similarity	0.6147	NPC303611
Remote Similarity	0.6146	NPC110264
Remote Similarity	0.6122	NPC211322
Remote Similarity	0.6118	NPC277704
Remote Similarity	0.6118	NPC149436
Remote Similarity	0.6111	NPC264470
Remote Similarity	0.6111	NPC25565
Remote Similarity	0.6105	NPC258492
Remote Similarity	0.6105	NPC96835
Remote Similarity	0.6102	NPC187036
Remote Similarity	0.6092	NPC64270
Remote Similarity	0.6092	NPC8235
Remote Similarity	0.6082	NPC9796
Remote Similarity	0.6078	NPC3210
Remote Similarity	0.6078	NPC229477
Remote Similarity	0.6077	NPC149379
Remote Similarity	0.6075	NPC471309
Remote Similarity	0.6063	NPC478079
Remote Similarity	0.6061	NPC475573
Remote Similarity	0.6061	NPC475289
Remote Similarity	0.6055	NPC10781
Remote Similarity	0.6055	NPC293628
Remote Similarity	0.6055	NPC475439
Remote Similarity	0.6055	NPC324569
Remote Similarity	0.6055	NPC122493
Remote Similarity	0.6055	NPC473501
Remote Similarity	0.6053	NPC327481
Remote Similarity	0.6048	NPC109151
Remote Similarity	0.6044	NPC36440
Remote Similarity	0.6044	NPC289915
Remote Similarity	0.6044	NPC113837
Remote Similarity	0.604	NPC134825

Drug Structure

NPD4543 OpenBabel08211705262D 23 25 0 0 1 0 0 0 0 0999 V2000 -4.0922 -0.7554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 0.3014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -2.4038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -1.9231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 1.4423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -0.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -0.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8327 0.4808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4797 -0.4808 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1360 -0.6549 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 -2.2576 -1.0459 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 -2.0022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 6 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001212
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	291.20
ALogP	0.7232
MLogP	3.66
XLogP	8.863
HDA	1
HBD	1
Rotatable Bonds	7
TPSA	12.03
RO5 Violation	1