NPASS drugs

Drug Information

Drug ID:	NPD6863
Drug Name:	FV-100
Molecular Formula:	C27H35N3O6
Canonical SMILES:	CCCCCc1ccc(cc1)c1oc2c(c1)cn(c(=O)n2)[C@H]1C[C@@H]([C@H](O1)COC(=O)[C@H](C(C)C)N)O
Standard InCHI:	InChI=1S/C27H35N3O6/c1-4-5-6-7-17-8-10-18(11-9-17)21-12-19-14-30(27(33)29-25(19)36-21)23-13-20(31)22(35-23)15-34-26(32)24(28)16(2)3/h8-12,14,16,20,22-24,31H,4-7,13,15,28H2,1-3H3/t20-,22+,23+,24-/m0/s1
Standard InCHIKey:	FJRRWJMFUNGZBJ-RBVMOCNTSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6863

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	188
0.1-0.2	904
0.2-0.3	3032
0.3-0.4	8370
0.4-0.5	4751
0.5-0.6	12447
0.6-0.7	1195
0.7-0.8	3
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	0.7451	NPC476661
Intermediate Similarity	0.7415	NPC476662
Intermediate Similarity	0.7047	NPC254700
Remote Similarity	0.698	NPC128683
Remote Similarity	0.698	NPC315542
Remote Similarity	0.698	NPC299806
Remote Similarity	0.6977	NPC197125
Remote Similarity	0.6938	NPC477550
Remote Similarity	0.6938	NPC477552
Remote Similarity	0.6935	NPC313414
Remote Similarity	0.6927	NPC283207
Remote Similarity	0.6919	NPC471165
Remote Similarity	0.6915	NPC214239
Remote Similarity	0.6884	NPC478005
Remote Similarity	0.6881	NPC470903
Remote Similarity	0.6881	NPC167763
Remote Similarity	0.6881	NPC470112
Remote Similarity	0.6872	NPC477551
Remote Similarity	0.6853	NPC196091
Remote Similarity	0.6834	NPC26108
Remote Similarity	0.6833	NPC284236
Remote Similarity	0.6833	NPC316368
Remote Similarity	0.6829	NPC94862
Remote Similarity	0.6827	NPC314083
Remote Similarity	0.6827	NPC94499
Remote Similarity	0.6821	NPC472923
Remote Similarity	0.6821	NPC158900
Remote Similarity	0.682	NPC14390
Remote Similarity	0.6816	NPC475421
Remote Similarity	0.6814	NPC235194
Remote Similarity	0.6789	NPC326333
Remote Similarity	0.6787	NPC478047
Remote Similarity	0.6787	NPC328856
Remote Similarity	0.6787	NPC478046
Remote Similarity	0.6787	NPC321226
Remote Similarity	0.6787	NPC180210
Remote Similarity	0.6787	NPC314914
Remote Similarity	0.6774	NPC293347
Remote Similarity	0.6773	NPC314817
Remote Similarity	0.6773	NPC316297
Remote Similarity	0.6773	NPC66191
Remote Similarity	0.6765	NPC473562
Remote Similarity	0.6759	NPC79130
Remote Similarity	0.6742	NPC478048
Remote Similarity	0.674	NPC314987
Remote Similarity	0.6736	NPC56635
Remote Similarity	0.6734	NPC89831
Remote Similarity	0.6727	NPC326027
Remote Similarity	0.672	NPC204546
Remote Similarity	0.6717	NPC469505
Remote Similarity	0.6717	NPC280022
Remote Similarity	0.6714	NPC242728
Remote Similarity	0.6713	NPC314946
Remote Similarity	0.6701	NPC469479
Remote Similarity	0.67	NPC248670
Remote Similarity	0.6696	NPC170101
Remote Similarity	0.6683	NPC473693
Remote Similarity	0.6683	NPC469437
Remote Similarity	0.6683	NPC471568
Remote Similarity	0.6683	NPC315913
Remote Similarity	0.6682	NPC257266
Remote Similarity	0.6681	NPC252156
Remote Similarity	0.6667	NPC4910
Remote Similarity	0.6667	NPC473502
Remote Similarity	0.6667	NPC309692
Remote Similarity	0.6667	NPC17760
Remote Similarity	0.6651	NPC473407
Remote Similarity	0.6651	NPC257728
Remote Similarity	0.6651	NPC473378
Remote Similarity	0.665	NPC63931
Remote Similarity	0.665	NPC194671
Remote Similarity	0.665	NPC269750
Remote Similarity	0.6649	NPC212699
Remote Similarity	0.6649	NPC207675
Remote Similarity	0.6636	NPC475768
Remote Similarity	0.6635	NPC184933
Remote Similarity	0.6635	NPC59827
Remote Similarity	0.6634	NPC314213
Remote Similarity	0.6633	NPC35345
Remote Similarity	0.6633	NPC186617
Remote Similarity	0.6632	NPC132771
Remote Similarity	0.6622	NPC478007
Remote Similarity	0.6621	NPC153365
Remote Similarity	0.662	NPC323662
Remote Similarity	0.6617	NPC306804
Remote Similarity	0.6617	NPC273755
Remote Similarity	0.6604	NPC149962
Remote Similarity	0.6604	NPC33256
Remote Similarity	0.6603	NPC61332
Remote Similarity	0.6603	NPC240130
Remote Similarity	0.66	NPC474858
Remote Similarity	0.66	NPC475123
Remote Similarity	0.66	NPC46009
Remote Similarity	0.66	NPC475204
Remote Similarity	0.6597	NPC324081
Remote Similarity	0.6589	NPC123859
Remote Similarity	0.6588	NPC302715
Remote Similarity	0.6588	NPC328763
Remote Similarity	0.6587	NPC329731
Remote Similarity	0.6585	NPC329816
Remote Similarity	0.6585	NPC473404
Remote Similarity	0.6584	NPC477462
Remote Similarity	0.6584	NPC476227
Remote Similarity	0.6578	NPC212850
Remote Similarity	0.6578	NPC189724
Remote Similarity	0.6578	NPC83289
Remote Similarity	0.6573	NPC144314
Remote Similarity	0.6571	NPC248822
Remote Similarity	0.657	NPC138083
Remote Similarity	0.6567	NPC328494
Remote Similarity	0.6565	NPC470847
Remote Similarity	0.6564	NPC478008
Remote Similarity	0.6557	NPC470392
Remote Similarity	0.6552	NPC50016
Remote Similarity	0.6545	NPC247221
Remote Similarity	0.6542	NPC50548
Remote Similarity	0.6542	NPC83019
Remote Similarity	0.6542	NPC477527
Remote Similarity	0.6538	NPC276120
Remote Similarity	0.6535	NPC137627
Remote Similarity	0.6531	NPC287757
Remote Similarity	0.6531	NPC319320
Remote Similarity	0.653	NPC194699
Remote Similarity	0.653	NPC219350
Remote Similarity	0.6528	NPC316164
Remote Similarity	0.6528	NPC214368
Remote Similarity	0.6526	NPC308895
Remote Similarity	0.6524	NPC174122
Remote Similarity	0.6524	NPC64140
Remote Similarity	0.6522	NPC471049
Remote Similarity	0.6522	NPC294951
Remote Similarity	0.6522	NPC471048
Remote Similarity	0.6522	NPC471050
Remote Similarity	0.652	NPC329992
Remote Similarity	0.6512	NPC313453
Remote Similarity	0.6505	NPC314025
Remote Similarity	0.6505	NPC303217
Remote Similarity	0.6503	NPC477645
Remote Similarity	0.6502	NPC164608
Remote Similarity	0.6502	NPC473354
Remote Similarity	0.6502	NPC279871
Remote Similarity	0.65	NPC79571
Remote Similarity	0.6498	NPC286135
Remote Similarity	0.6498	NPC311357
Remote Similarity	0.6495	NPC204580
Remote Similarity	0.6493	NPC477526
Remote Similarity	0.6489	NPC107571
Remote Similarity	0.6489	NPC91953
Remote Similarity	0.6488	NPC97526
Remote Similarity	0.6488	NPC119652
Remote Similarity	0.6488	NPC45037
Remote Similarity	0.6484	NPC246303
Remote Similarity	0.6481	NPC473450
Remote Similarity	0.648	NPC121615
Remote Similarity	0.648	NPC294511
Remote Similarity	0.6479	NPC477632
Remote Similarity	0.6479	NPC477638
Remote Similarity	0.6476	NPC234069
Remote Similarity	0.6476	NPC102959
Remote Similarity	0.6476	NPC162694
Remote Similarity	0.6473	NPC314656
Remote Similarity	0.6471	NPC129578
Remote Similarity	0.6471	NPC8467
Remote Similarity	0.6471	NPC254053
Remote Similarity	0.6471	NPC170604
Remote Similarity	0.6471	NPC215109
Remote Similarity	0.6471	NPC471316
Remote Similarity	0.6468	NPC14822
Remote Similarity	0.6465	NPC156348
Remote Similarity	0.6462	NPC476268
Remote Similarity	0.6459	NPC475566
Remote Similarity	0.6458	NPC245974
Remote Similarity	0.6458	NPC469642
Remote Similarity	0.6456	NPC32064
Remote Similarity	0.6453	NPC310572
Remote Similarity	0.645	NPC8389
Remote Similarity	0.645	NPC5674
Remote Similarity	0.6445	NPC60516
Remote Similarity	0.6445	NPC141440
Remote Similarity	0.6445	NPC29531
Remote Similarity	0.644	NPC247298
Remote Similarity	0.644	NPC135121
Remote Similarity	0.6436	NPC197921
Remote Similarity	0.6436	NPC329717
Remote Similarity	0.6435	NPC475624
Remote Similarity	0.6432	NPC194499
Remote Similarity	0.6432	NPC22014
Remote Similarity	0.6432	NPC7059
Remote Similarity	0.6429	NPC58661
Remote Similarity	0.6429	NPC315253
Remote Similarity	0.6425	NPC471336
Remote Similarity	0.6425	NPC470746
Remote Similarity	0.6425	NPC104924
Remote Similarity	0.6422	NPC194740
Remote Similarity	0.6422	NPC159767
Remote Similarity	0.6422	NPC474953
Remote Similarity	0.6422	NPC155506
Remote Similarity	0.6418	NPC169
Remote Similarity	0.6418	NPC209463
Remote Similarity	0.6418	NPC294516

Drug Structure

NPD6863 OpenBabel08211710072D 39 42 0 0 1 0 0 0 0 0999 V2000 -10.0109 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 -2.0823 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9478 -3.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1449 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2788 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5468 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9659 -2.2634 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 -1.2688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7749 -2.8511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 N 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 3.3479 1.0878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 -0.8621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 -0.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 0.2079 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6704 -3.8457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6885 -2.4444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 0.6810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 17 2 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 18 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 21 2 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 34 1 0 0 0 0 18 21 1 0 0 0 0 19 25 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 6 0 0 0 21 36 1 0 0 0 0 22 15 1 1 0 0 0 22 35 1 0 0 0 0 23 13 1 1 0 0 0 23 30 1 0 0 0 0 23 35 1 0 0 0 0 24 16 1 1 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 29 2 0 0 0 0 25 36 1 0 0 0 0 26 32 2 0 0 0 0 26 34 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 27 33 2 0 0 0 0 28 37 1 0 0 0 0 28 38 1 0 0 0 0 31 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010244
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	497.25
ALogP	-2.9792
MLogP	3.44
XLogP	5.192
HDA	8
HBD	2
Rotatable Bonds	16
TPSA	127.59
RO5 Violation	2