NPASS drugs

Drug Information

Drug ID:	NPD6053
Drug Name:	FR-182877
Molecular Formula:	C24H32O5
Canonical SMILES:	O[C@H]1[C@H](C)[C@H]([C@@H]2[C@@H]1[C@H]1[C@@H](C(=C2)C)C[C@H]2[C@@H]1C1=C3O[C@]2(C)CC[C@@H](OC1=O)[C@@H]3C)O
Standard InCHI:	InChI=1S/C24H32O5/c1-9-7-13-17(21(26)11(3)20(13)25)16-12(9)8-14-18(16)19-22-10(2)15(28-23(19)27)5-6-24(14,4)29-22/h7,10-18,20-21,25-26H,5-6,8H2,1-4H3/t10-,11+,12+,13-,14-,15+,16+,17+,18-,20+,21-,24+/m0/s1
Standard InCHIKey:	WMRQHSFWMFGIFW-OUNSMTAHSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6053

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	165
0.1-0.2	868
0.2-0.3	2839
0.3-0.4	5031
0.4-0.5	10475
0.5-0.6	5293
0.6-0.7	5024
0.7-0.8	1182
0.8-0.85	13
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	0.8241	NPC475320
Intermediate Similarity	0.8214	NPC206595
Intermediate Similarity	0.8205	NPC79579
Intermediate Similarity	0.8205	NPC474585
Intermediate Similarity	0.819	NPC153440
Intermediate Similarity	0.812	NPC270850
Intermediate Similarity	0.812	NPC305260
Intermediate Similarity	0.812	NPC5292
Intermediate Similarity	0.807	NPC126691
Intermediate Similarity	0.8067	NPC107493
Intermediate Similarity	0.8037	NPC161493
Intermediate Similarity	0.8017	NPC190286
Intermediate Similarity	0.8	NPC474775
Intermediate Similarity	0.7983	NPC46570
Intermediate Similarity	0.7966	NPC475041
Intermediate Similarity	0.7944	NPC213078
Intermediate Similarity	0.7931	NPC474181
Intermediate Similarity	0.7913	NPC221144
Intermediate Similarity	0.7881	NPC161060
Intermediate Similarity	0.7881	NPC288679
Intermediate Similarity	0.7863	NPC469794
Intermediate Similarity	0.7863	NPC72772
Intermediate Similarity	0.7863	NPC148458
Intermediate Similarity	0.7857	NPC119855
Intermediate Similarity	0.7857	NPC220217
Intermediate Similarity	0.7857	NPC190867
Intermediate Similarity	0.785	NPC213698
Intermediate Similarity	0.785	NPC52044
Intermediate Similarity	0.785	NPC67584
Intermediate Similarity	0.785	NPC37408
Intermediate Similarity	0.7845	NPC312017
Intermediate Similarity	0.7845	NPC9848
Intermediate Similarity	0.7823	NPC221414
Intermediate Similarity	0.7818	NPC471401
Intermediate Similarity	0.7807	NPC304495
Intermediate Similarity	0.7797	NPC36754
Intermediate Similarity	0.7797	NPC239273
Intermediate Similarity	0.7778	NPC123117
Intermediate Similarity	0.7769	NPC269642
Intermediate Similarity	0.7759	NPC236217
Intermediate Similarity	0.7759	NPC100267
Intermediate Similarity	0.7759	NPC475524
Intermediate Similarity	0.7757	NPC127019
Intermediate Similarity	0.775	NPC41123
Intermediate Similarity	0.775	NPC114939
Intermediate Similarity	0.775	NPC145074
Intermediate Similarity	0.7748	NPC22388
Intermediate Similarity	0.7731	NPC475372
Intermediate Similarity	0.7727	NPC241221
Intermediate Similarity	0.7727	NPC218383
Intermediate Similarity	0.7712	NPC176840
Intermediate Similarity	0.7712	NPC266728
Intermediate Similarity	0.7712	NPC196931
Intermediate Similarity	0.7712	NPC49492
Intermediate Similarity	0.7706	NPC69385
Intermediate Similarity	0.7705	NPC473979
Intermediate Similarity	0.7705	NPC55602
Intermediate Similarity	0.7699	NPC54737
Intermediate Similarity	0.7699	NPC469607
Intermediate Similarity	0.7699	NPC60681
Intermediate Similarity	0.7692	NPC962
Intermediate Similarity	0.7686	NPC472000
Intermediate Similarity	0.7686	NPC471999
Intermediate Similarity	0.7685	NPC170120
Intermediate Similarity	0.7679	NPC140723
Intermediate Similarity	0.7679	NPC36688
Intermediate Similarity	0.7679	NPC236390
Intermediate Similarity	0.7672	NPC43775
Intermediate Similarity	0.7667	NPC312536
Intermediate Similarity	0.7658	NPC150923
Intermediate Similarity	0.7658	NPC475099
Intermediate Similarity	0.7658	NPC474327
Intermediate Similarity	0.7658	NPC477950
Intermediate Similarity	0.7656	NPC158350
Intermediate Similarity	0.7652	NPC471400
Intermediate Similarity	0.7647	NPC476959
Intermediate Similarity	0.7647	NPC473656
Intermediate Similarity	0.7636	NPC221615
Intermediate Similarity	0.7636	NPC197386
Intermediate Similarity	0.7636	NPC222011
Intermediate Similarity	0.7632	NPC59530
Intermediate Similarity	0.7632	NPC475294
Intermediate Similarity	0.7627	NPC326542
Intermediate Similarity	0.7627	NPC471382
Intermediate Similarity	0.7627	NPC471380
Intermediate Similarity	0.7627	NPC178289
Intermediate Similarity	0.7623	NPC222688
Intermediate Similarity	0.7619	NPC213634
Intermediate Similarity	0.7619	NPC173347
Intermediate Similarity	0.7615	NPC24956
Intermediate Similarity	0.7615	NPC18019
Intermediate Similarity	0.7615	NPC42042
Intermediate Similarity	0.7611	NPC472822
Intermediate Similarity	0.7611	NPC200861
Intermediate Similarity	0.7607	NPC44537
Intermediate Similarity	0.7607	NPC191620
Intermediate Similarity	0.7607	NPC277769
Intermediate Similarity	0.7603	NPC184555
Intermediate Similarity	0.76	NPC311534
Intermediate Similarity	0.7593	NPC477131
Intermediate Similarity	0.7589	NPC31058
Intermediate Similarity	0.7589	NPC195290
Intermediate Similarity	0.7589	NPC70369
Intermediate Similarity	0.7589	NPC273005
Intermediate Similarity	0.7589	NPC204450
Intermediate Similarity	0.7589	NPC235369
Intermediate Similarity	0.7589	NPC185530
Intermediate Similarity	0.7589	NPC469606
Intermediate Similarity	0.7586	NPC41551
Intermediate Similarity	0.7586	NPC99760
Intermediate Similarity	0.7586	NPC37116
Intermediate Similarity	0.7586	NPC50223
Intermediate Similarity	0.7586	NPC197428
Intermediate Similarity	0.7586	NPC179642
Intermediate Similarity	0.7583	NPC475913
Intermediate Similarity	0.7581	NPC63186
Intermediate Similarity	0.7581	NPC159499
Intermediate Similarity	0.757	NPC475925
Intermediate Similarity	0.757	NPC221282
Intermediate Similarity	0.7568	NPC54705
Intermediate Similarity	0.7565	NPC220155
Intermediate Similarity	0.7565	NPC275539
Intermediate Similarity	0.7565	NPC472825
Intermediate Similarity	0.7565	NPC177064
Intermediate Similarity	0.7565	NPC189075
Intermediate Similarity	0.7563	NPC54739
Intermediate Similarity	0.7563	NPC106228
Intermediate Similarity	0.7563	NPC138372
Intermediate Similarity	0.7561	NPC6193
Intermediate Similarity	0.7561	NPC469789
Intermediate Similarity	0.7561	NPC27363
Intermediate Similarity	0.7561	NPC204812
Intermediate Similarity	0.7559	NPC155529
Intermediate Similarity	0.7545	NPC202705
Intermediate Similarity	0.7545	NPC18319
Intermediate Similarity	0.7545	NPC477949
Intermediate Similarity	0.7544	NPC243998
Intermediate Similarity	0.7544	NPC278628
Intermediate Similarity	0.7544	NPC478208
Intermediate Similarity	0.7544	NPC231530
Intermediate Similarity	0.7544	NPC196528
Intermediate Similarity	0.7542	NPC194100
Intermediate Similarity	0.7542	NPC250109
Intermediate Similarity	0.7542	NPC25909
Intermediate Similarity	0.7542	NPC73050
Intermediate Similarity	0.7542	NPC52634
Intermediate Similarity	0.754	NPC231529
Intermediate Similarity	0.7523	NPC472932
Intermediate Similarity	0.7522	NPC112009
Intermediate Similarity	0.7522	NPC196471
Intermediate Similarity	0.7522	NPC26478
Intermediate Similarity	0.7522	NPC189588
Intermediate Similarity	0.7522	NPC183570
Intermediate Similarity	0.7522	NPC187302
Intermediate Similarity	0.7522	NPC10232
Intermediate Similarity	0.7522	NPC97487
Intermediate Similarity	0.7522	NPC160583
Intermediate Similarity	0.7521	NPC474179
Intermediate Similarity	0.7521	NPC469380
Intermediate Similarity	0.7521	NPC472667
Intermediate Similarity	0.7521	NPC474750
Intermediate Similarity	0.7521	NPC262083
Intermediate Similarity	0.7521	NPC214797
Intermediate Similarity	0.7521	NPC118860
Intermediate Similarity	0.7521	NPC475834
Intermediate Similarity	0.7521	NPC71680
Intermediate Similarity	0.7521	NPC284162
Intermediate Similarity	0.7521	NPC231589
Intermediate Similarity	0.7521	NPC471484
Intermediate Similarity	0.7521	NPC255401
Intermediate Similarity	0.752	NPC287423
Intermediate Similarity	0.75	NPC146822
Intermediate Similarity	0.75	NPC284828
Intermediate Similarity	0.75	NPC469674
Intermediate Similarity	0.75	NPC472216
Intermediate Similarity	0.75	NPC139838
Intermediate Similarity	0.75	NPC173905
Intermediate Similarity	0.75	NPC295110
Intermediate Similarity	0.75	NPC59489
Intermediate Similarity	0.75	NPC471412
Intermediate Similarity	0.75	NPC241927
Intermediate Similarity	0.75	NPC206810
Intermediate Similarity	0.75	NPC222875
Intermediate Similarity	0.75	NPC247701
Intermediate Similarity	0.75	NPC228477
Intermediate Similarity	0.75	NPC25177
Intermediate Similarity	0.75	NPC5475
Intermediate Similarity	0.75	NPC101018
Intermediate Similarity	0.75	NPC241456
Intermediate Similarity	0.75	NPC32868
Intermediate Similarity	0.75	NPC258543
Intermediate Similarity	0.75	NPC8369
Intermediate Similarity	0.75	NPC75389
Intermediate Similarity	0.75	NPC171759
Intermediate Similarity	0.75	NPC137911
Intermediate Similarity	0.75	NPC268829
Intermediate Similarity	0.7479	NPC470953
Intermediate Similarity	0.7478	NPC80338
Intermediate Similarity	0.7478	NPC148270
Intermediate Similarity	0.7478	NPC471601

Drug Structure

NPD6053 OpenBabel08211708292D 31 36 0 0 1 0 0 0 0 0999 V2000 -3.9572 -1.3631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3281 1.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5354 3.1898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 -0.9100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.6147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2232 -0.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3745 -0.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9573 -0.4571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5679 0.5865 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0561 2.3598 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1657 -0.0002 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7485 0.9139 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5828 -0.0001 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7377 -0.0468 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1657 0.9140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9574 1.3708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5829 0.9141 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7913 1.3710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4276 1.5251 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1475 2.2644 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0001 0.9142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 1.5096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 -0.4569 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3651 1.3257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 2.9768 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4085 2.4256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 0.8786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6612 0.4141 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5686 2.7776 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 4 24 1 0 0 0 0 5 6 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 2 1 1 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 3 1 1 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 8 1 6 0 0 0 12 16 1 0 0 0 0 13 7 1 6 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 1 0 0 0 15 5 1 6 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008517
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	400.22
ALogP	-1.2438
MLogP	3.55
XLogP	2.209
HDA	5
HBD	2
Rotatable Bonds	6
TPSA	75.99
RO5 Violation	0