NPASS drugs

Drug Information

Drug ID:	NPD7086
Drug Name:	PF-446687
Molecular Formula:	C28H36F2N2O2
Canonical SMILES:	Fc1ccc(c(c1)F)[C@@H]1CN(C[C@H]1C(=O)N1C[C@H](C)[C@@]([C@@H](C1)C)(O)c1ccccc1)C(C)(C)C
Standard InCHI:	InChI=1S/C28H36F2N2O2/c1-18-14-31(15-19(2)28(18,34)20-9-7-6-8-10-20)26(33)24-17-32(27(3,4)5)16-23(24)22-12-11-21(29)13-25(22)30/h6-13,18-19,23-24,34H,14-17H2,1-5H3/t18-,19+,23-,24+,28-/m0/s1
Standard InCHIKey:	WHPJOAUPIZDJNX-AGGGUQDCSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7086

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	116
0.1-0.2	724
0.2-0.3	2195
0.3-0.4	8281
0.4-0.5	12907
0.5-0.6	6086
0.6-0.7	536
0.7-0.8	45
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	0.7986	NPC9687
Intermediate Similarity	0.7986	NPC49577
Intermediate Similarity	0.7986	NPC474855
Intermediate Similarity	0.7986	NPC79465
Intermediate Similarity	0.7986	NPC476102
Intermediate Similarity	0.7986	NPC151706
Intermediate Similarity	0.7986	NPC273907
Intermediate Similarity	0.7986	NPC474811
Intermediate Similarity	0.7986	NPC475598
Intermediate Similarity	0.7986	NPC474787
Intermediate Similarity	0.7986	NPC90194
Intermediate Similarity	0.7986	NPC293377
Intermediate Similarity	0.7986	NPC76785
Intermediate Similarity	0.7986	NPC118099
Intermediate Similarity	0.7986	NPC475318
Intermediate Similarity	0.7986	NPC260045
Intermediate Similarity	0.7872	NPC316906
Intermediate Similarity	0.7647	NPC285394
Intermediate Similarity	0.7643	NPC257390
Intermediate Similarity	0.7442	NPC292758
Intermediate Similarity	0.7442	NPC65855
Intermediate Similarity	0.7343	NPC313663
Intermediate Similarity	0.731	NPC109580
Intermediate Similarity	0.7286	NPC65310
Intermediate Similarity	0.7279	NPC150712
Intermediate Similarity	0.7267	NPC16188
Intermediate Similarity	0.7246	NPC213126
Intermediate Similarity	0.7246	NPC317474
Intermediate Similarity	0.7246	NPC84281
Intermediate Similarity	0.7246	NPC291027
Intermediate Similarity	0.7246	NPC169485
Intermediate Similarity	0.719	NPC233702
Intermediate Similarity	0.7183	NPC469666
Intermediate Similarity	0.7183	NPC473322
Intermediate Similarity	0.7172	NPC474473
Intermediate Similarity	0.7132	NPC473418
Intermediate Similarity	0.7114	NPC251439
Intermediate Similarity	0.7083	NPC255447
Intermediate Similarity	0.7083	NPC120251
Intermediate Similarity	0.7077	NPC45033
Intermediate Similarity	0.7037	NPC33742
Intermediate Similarity	0.7032	NPC202198
Intermediate Similarity	0.7019	NPC471124
Intermediate Similarity	0.7007	NPC470545
Intermediate Similarity	0.7007	NPC473360
Remote Similarity	0.6981	NPC471122
Remote Similarity	0.697	NPC470548
Remote Similarity	0.6963	NPC35850
Remote Similarity	0.6963	NPC276949
Remote Similarity	0.6957	NPC470546
Remote Similarity	0.6934	NPC470544
Remote Similarity	0.6933	NPC476989
Remote Similarity	0.6918	NPC8761
Remote Similarity	0.6918	NPC44805
Remote Similarity	0.6913	NPC313694
Remote Similarity	0.6913	NPC242159
Remote Similarity	0.6897	NPC69496
Remote Similarity	0.6875	NPC305717
Remote Similarity	0.6867	NPC153007
Remote Similarity	0.6857	NPC200964
Remote Similarity	0.6849	NPC157311
Remote Similarity	0.6835	NPC220698
Remote Similarity	0.6832	NPC241794
Remote Similarity	0.6828	NPC103605
Remote Similarity	0.6828	NPC81092
Remote Similarity	0.6818	NPC125852
Remote Similarity	0.6809	NPC71684
Remote Similarity	0.6797	NPC209509
Remote Similarity	0.6795	NPC473491
Remote Similarity	0.679	NPC472117
Remote Similarity	0.6783	NPC307020
Remote Similarity	0.6781	NPC200589
Remote Similarity	0.6776	NPC161069
Remote Similarity	0.6768	NPC328649
Remote Similarity	0.6761	NPC26285
Remote Similarity	0.6757	NPC233910
Remote Similarity	0.6757	NPC245836
Remote Similarity	0.6742	NPC167336
Remote Similarity	0.6736	NPC474847
Remote Similarity	0.6731	NPC254798
Remote Similarity	0.6713	NPC6975
Remote Similarity	0.6712	NPC111428
Remote Similarity	0.6712	NPC17374
Remote Similarity	0.6711	NPC269398
Remote Similarity	0.6711	NPC263493
Remote Similarity	0.6707	NPC61004
Remote Similarity	0.6707	NPC137627
Remote Similarity	0.6691	NPC315276
Remote Similarity	0.6691	NPC285926
Remote Similarity	0.6691	NPC14672
Remote Similarity	0.6689	NPC281104
Remote Similarity	0.6688	NPC471680
Remote Similarity	0.6687	NPC476231
Remote Similarity	0.6667	NPC158854
Remote Similarity	0.6667	NPC222466
Remote Similarity	0.6667	NPC68967
Remote Similarity	0.6667	NPC141957
Remote Similarity	0.6647	NPC89831
Remote Similarity	0.6644	NPC152850
Remote Similarity	0.6644	NPC239990
Remote Similarity	0.6644	NPC89923
Remote Similarity	0.6644	NPC71933
Remote Similarity	0.6644	NPC105114
Remote Similarity	0.6625	NPC476268
Remote Similarity	0.6624	NPC476444
Remote Similarity	0.6621	NPC4974
Remote Similarity	0.6621	NPC101719
Remote Similarity	0.6621	NPC171372
Remote Similarity	0.6619	NPC473573
Remote Similarity	0.6604	NPC56685
Remote Similarity	0.6603	NPC138775
Remote Similarity	0.6597	NPC175726
Remote Similarity	0.6597	NPC474082
Remote Similarity	0.6588	NPC474081
Remote Similarity	0.6585	NPC472101
Remote Similarity	0.6585	NPC472120
Remote Similarity	0.6582	NPC324081
Remote Similarity	0.6575	NPC136453
Remote Similarity	0.6573	NPC202521
Remote Similarity	0.6568	NPC476227
Remote Similarity	0.6568	NPC136797
Remote Similarity	0.6566	NPC472114
Remote Similarity	0.6566	NPC472115
Remote Similarity	0.6566	NPC278887
Remote Similarity	0.6565	NPC228400
Remote Similarity	0.6565	NPC214200
Remote Similarity	0.6561	NPC9373
Remote Similarity	0.6545	NPC63931
Remote Similarity	0.6538	NPC297322
Remote Similarity	0.6533	NPC244866
Remote Similarity	0.6531	NPC218323
Remote Similarity	0.6529	NPC475607
Remote Similarity	0.6528	NPC252878
Remote Similarity	0.6528	NPC109151
Remote Similarity	0.6524	NPC309531
Remote Similarity	0.6524	NPC472102
Remote Similarity	0.6513	NPC471264
Remote Similarity	0.6513	NPC471265
Remote Similarity	0.651	NPC259665
Remote Similarity	0.651	NPC126859
Remote Similarity	0.651	NPC89769
Remote Similarity	0.6509	NPC475532
Remote Similarity	0.6507	NPC47667
Remote Similarity	0.6506	NPC472106
Remote Similarity	0.6503	NPC321133
Remote Similarity	0.6503	NPC244336
Remote Similarity	0.6503	NPC476990
Remote Similarity	0.6503	NPC287757
Remote Similarity	0.6503	NPC319320
Remote Similarity	0.65	NPC5194
Remote Similarity	0.65	NPC262166
Remote Similarity	0.65	NPC261934
Remote Similarity	0.6497	NPC311658
Remote Similarity	0.6496	NPC95126
Remote Similarity	0.6496	NPC475002
Remote Similarity	0.6494	NPC315051
Remote Similarity	0.649	NPC248283
Remote Similarity	0.6488	NPC40234
Remote Similarity	0.6486	NPC213969
Remote Similarity	0.6486	NPC8305
Remote Similarity	0.6486	NPC66177
Remote Similarity	0.6486	NPC268763
Remote Similarity	0.6486	NPC165726
Remote Similarity	0.6483	NPC46427
Remote Similarity	0.6471	NPC98424
Remote Similarity	0.6471	NPC159767
Remote Similarity	0.6471	NPC155506
Remote Similarity	0.6471	NPC26108
Remote Similarity	0.6471	NPC470884
Remote Similarity	0.6471	NPC475594
Remote Similarity	0.6471	NPC165285
Remote Similarity	0.6471	NPC178662
Remote Similarity	0.6471	NPC92784
Remote Similarity	0.6471	NPC476133
Remote Similarity	0.6467	NPC107938
Remote Similarity	0.6467	NPC473962
Remote Similarity	0.6467	NPC294516
Remote Similarity	0.6464	NPC472542
Remote Similarity	0.6464	NPC472541
Remote Similarity	0.6463	NPC469243
Remote Similarity	0.6458	NPC316896
Remote Similarity	0.6453	NPC475761
Remote Similarity	0.6449	NPC269340
Remote Similarity	0.6446	NPC223207
Remote Similarity	0.6446	NPC189116
Remote Similarity	0.6444	NPC191215
Remote Similarity	0.6444	NPC274089
Remote Similarity	0.6443	NPC283079
Remote Similarity	0.6438	NPC162104
Remote Similarity	0.6433	NPC129624
Remote Similarity	0.6429	NPC280022
Remote Similarity	0.6424	NPC3202
Remote Similarity	0.6424	NPC287401
Remote Similarity	0.6419	NPC210950
Remote Similarity	0.6419	NPC199738
Remote Similarity	0.6414	NPC268348
Remote Similarity	0.6412	NPC306804
Remote Similarity	0.641	NPC476978
Remote Similarity	0.6409	NPC470787
Remote Similarity	0.6409	NPC472540

Drug Structure

NPD7086 OpenBabel08211711362D 35 38 0 0 1 0 0 0 0 0999 V2000 -2.5258 -3.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5963 -0.2579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 3.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 3.3317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9955 -1.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3264 -0.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6865 -2.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3482 -0.7462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7084 -2.4404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 -2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 -0.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 -2.5743 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8532 -0.9271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0392 -1.6973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0611 -1.9052 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.4067 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.2872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 -1.6473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 -2.6483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 -3.5994 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 27 1 0 0 0 0 4 27 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 16 23 1 0 0 0 0 16 32 1 0 0 0 0 17 24 1 0 0 0 0 17 32 1 0 0 0 0 18 28 1 6 0 0 0 19 28 1 6 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 25 2 0 0 0 0 23 22 1 1 0 0 0 23 24 1 0 0 0 0 24 26 1 6 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 26 33 2 0 0 0 0 27 32 1 0 0 0 0 28 34 1 6 0 0 0 34 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011713
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.27
ALogP	0.4886
MLogP	3.88
XLogP	6.25
HDA	4
HBD	1
Rotatable Bonds	13
TPSA	43.78
RO5 Violation	1