NPASS drugs

Drug Information

Drug ID:	NPD5801
Drug Name:
Molecular Formula:	C24H16F3NO4
Canonical SMILES:	OC(=O)C(=O)c1cn(c2c1cc(cc2)c1ccc(cc1)OC(F)(F)F)Cc1ccccc1
Standard InCHI:	InChI=1S/C24H16F3NO4/c25-24(26,27)32-18-9-6-16(7-10-18)17-8-11-21-19(12-17)20(22(29)23(30)31)14-28(21)13-15-4-2-1-3-5-15/h1-12,14H,13H2,(H,30,31)
Standard InCHIKey:	ODXQFEWQSHNQNI-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5801

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	359
0.1-0.2	2098
0.2-0.3	8551
0.3-0.4	4009
0.4-0.5	11651
0.5-0.6	2606
0.6-0.7	1260
0.7-0.8	353
0.8-0.85	3
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	0.8093	NPC470020
Intermediate Similarity	0.8036	NPC74575
Intermediate Similarity	0.8017	NPC208522
Intermediate Similarity	0.7991	NPC470018
Intermediate Similarity	0.7974	NPC49547
Intermediate Similarity	0.7972	NPC87413
Intermediate Similarity	0.7904	NPC253675
Intermediate Similarity	0.787	NPC4687
Intermediate Similarity	0.7835	NPC470022
Intermediate Similarity	0.7824	NPC300156
Intermediate Similarity	0.7792	NPC470017
Intermediate Similarity	0.7788	NPC193238
Intermediate Similarity	0.7768	NPC174760
Intermediate Similarity	0.7768	NPC276657
Intermediate Similarity	0.7752	NPC39679
Intermediate Similarity	0.7733	NPC60621
Intermediate Similarity	0.7725	NPC101350
Intermediate Similarity	0.7713	NPC169402
Intermediate Similarity	0.7689	NPC270515
Intermediate Similarity	0.7682	NPC235685
Intermediate Similarity	0.7679	NPC178858
Intermediate Similarity	0.766	NPC210296
Intermediate Similarity	0.7658	NPC236668
Intermediate Similarity	0.7652	NPC278525
Intermediate Similarity	0.7644	NPC74360
Intermediate Similarity	0.7629	NPC22481
Intermediate Similarity	0.7626	NPC249583
Intermediate Similarity	0.7623	NPC146976
Intermediate Similarity	0.7623	NPC116238
Intermediate Similarity	0.7621	NPC210434
Intermediate Similarity	0.7617	NPC90229
Intermediate Similarity	0.7615	NPC91868
Intermediate Similarity	0.7615	NPC63971
Intermediate Similarity	0.7613	NPC219087
Intermediate Similarity	0.7611	NPC150239
Intermediate Similarity	0.7609	NPC274640
Intermediate Similarity	0.7602	NPC132385
Intermediate Similarity	0.7602	NPC309845
Intermediate Similarity	0.76	NPC184408
Intermediate Similarity	0.7597	NPC39370
Intermediate Similarity	0.7588	NPC122436
Intermediate Similarity	0.7586	NPC473186
Intermediate Similarity	0.7581	NPC474916
Intermediate Similarity	0.758	NPC45190
Intermediate Similarity	0.7577	NPC280799
Intermediate Similarity	0.7576	NPC24019
Intermediate Similarity	0.7564	NPC108342
Intermediate Similarity	0.7564	NPC473187
Intermediate Similarity	0.756	NPC282103
Intermediate Similarity	0.7544	NPC144452
Intermediate Similarity	0.7543	NPC260434
Intermediate Similarity	0.7532	NPC182907
Intermediate Similarity	0.7532	NPC189903
Intermediate Similarity	0.7532	NPC15801
Intermediate Similarity	0.7522	NPC247803
Intermediate Similarity	0.7512	NPC213308
Intermediate Similarity	0.7511	NPC3207
Intermediate Similarity	0.75	NPC83111
Intermediate Similarity	0.75	NPC39500
Intermediate Similarity	0.7489	NPC478078
Intermediate Similarity	0.7479	NPC329631
Intermediate Similarity	0.7478	NPC27041
Intermediate Similarity	0.7466	NPC183777
Intermediate Similarity	0.7456	NPC54066
Intermediate Similarity	0.7455	NPC472098
Intermediate Similarity	0.7455	NPC310211
Intermediate Similarity	0.7455	NPC308137
Intermediate Similarity	0.7445	NPC264285
Intermediate Similarity	0.7445	NPC473041
Intermediate Similarity	0.7439	NPC216369
Intermediate Similarity	0.7437	NPC475844
Intermediate Similarity	0.7435	NPC322482
Intermediate Similarity	0.7435	NPC51388
Intermediate Similarity	0.7429	NPC13603
Intermediate Similarity	0.7426	NPC166722
Intermediate Similarity	0.7424	NPC198503
Intermediate Similarity	0.7417	NPC78609
Intermediate Similarity	0.7407	NPC183537
Intermediate Similarity	0.7403	NPC476818
Intermediate Similarity	0.7399	NPC174758
Intermediate Similarity	0.7393	NPC474688
Intermediate Similarity	0.7391	NPC16352
Intermediate Similarity	0.7389	NPC118228
Intermediate Similarity	0.7389	NPC237740
Intermediate Similarity	0.7388	NPC53255
Intermediate Similarity	0.7388	NPC475301
Intermediate Similarity	0.7388	NPC326930
Intermediate Similarity	0.7388	NPC85879
Intermediate Similarity	0.7383	NPC138370
Intermediate Similarity	0.7382	NPC246381
Intermediate Similarity	0.738	NPC472099
Intermediate Similarity	0.738	NPC14686
Intermediate Similarity	0.738	NPC323969
Intermediate Similarity	0.7378	NPC264176
Intermediate Similarity	0.7378	NPC110182
Intermediate Similarity	0.7375	NPC15406
Intermediate Similarity	0.7373	NPC90875
Intermediate Similarity	0.7368	NPC96321
Intermediate Similarity	0.7368	NPC46561
Intermediate Similarity	0.7368	NPC271792
Intermediate Similarity	0.7364	NPC57398
Intermediate Similarity	0.7362	NPC233334
Intermediate Similarity	0.7362	NPC207686
Intermediate Similarity	0.7361	NPC146724
Intermediate Similarity	0.7359	NPC229893
Intermediate Similarity	0.7358	NPC160381
Intermediate Similarity	0.7355	NPC161801
Intermediate Similarity	0.7354	NPC82548
Intermediate Similarity	0.7354	NPC171787
Intermediate Similarity	0.7347	NPC329982
Intermediate Similarity	0.7345	NPC271215
Intermediate Similarity	0.7345	NPC149471
Intermediate Similarity	0.7344	NPC124313
Intermediate Similarity	0.7336	NPC77878
Intermediate Similarity	0.7336	NPC154339
Intermediate Similarity	0.7336	NPC269270
Intermediate Similarity	0.7333	NPC207283
Intermediate Similarity	0.7333	NPC84164
Intermediate Similarity	0.733	NPC475774
Intermediate Similarity	0.7328	NPC179287
Intermediate Similarity	0.7328	NPC258048
Intermediate Similarity	0.7324	NPC278434
Intermediate Similarity	0.7319	NPC292416
Intermediate Similarity	0.7319	NPC473689
Intermediate Similarity	0.7316	NPC216612
Intermediate Similarity	0.7311	NPC295158
Intermediate Similarity	0.7309	NPC88008
Intermediate Similarity	0.7309	NPC321428
Intermediate Similarity	0.7308	NPC194740
Intermediate Similarity	0.7308	NPC84347
Intermediate Similarity	0.7304	NPC225279
Intermediate Similarity	0.73	NPC475406
Intermediate Similarity	0.7294	NPC227582
Intermediate Similarity	0.7292	NPC148889
Intermediate Similarity	0.7289	NPC471304
Intermediate Similarity	0.7288	NPC475720
Intermediate Similarity	0.7288	NPC244839
Intermediate Similarity	0.7288	NPC319880
Intermediate Similarity	0.7288	NPC320324
Intermediate Similarity	0.7288	NPC474192
Intermediate Similarity	0.7287	NPC478083
Intermediate Similarity	0.7285	NPC295898
Intermediate Similarity	0.7281	NPC148183
Intermediate Similarity	0.7281	NPC152768
Intermediate Similarity	0.728	NPC328928
Intermediate Similarity	0.7273	NPC234197
Intermediate Similarity	0.7269	NPC327904
Intermediate Similarity	0.7269	NPC38959
Intermediate Similarity	0.7269	NPC473833
Intermediate Similarity	0.7265	NPC146824
Intermediate Similarity	0.7265	NPC137353
Intermediate Similarity	0.7261	NPC208084
Intermediate Similarity	0.726	NPC67288
Intermediate Similarity	0.7257	NPC237702
Intermediate Similarity	0.7257	NPC473105
Intermediate Similarity	0.7257	NPC146418
Intermediate Similarity	0.7257	NPC187501
Intermediate Similarity	0.7257	NPC23294
Intermediate Similarity	0.7257	NPC208284
Intermediate Similarity	0.7251	NPC152620
Intermediate Similarity	0.7246	NPC474701
Intermediate Similarity	0.7244	NPC174672
Intermediate Similarity	0.7244	NPC61038
Intermediate Similarity	0.7238	NPC6786
Intermediate Similarity	0.7238	NPC285343
Intermediate Similarity	0.7235	NPC267343
Intermediate Similarity	0.7234	NPC475362
Intermediate Similarity	0.7234	NPC471762
Intermediate Similarity	0.7232	NPC313189
Intermediate Similarity	0.7227	NPC74413
Intermediate Similarity	0.7227	NPC476582
Intermediate Similarity	0.7227	NPC476578
Intermediate Similarity	0.7227	NPC4071
Intermediate Similarity	0.7222	NPC24370
Intermediate Similarity	0.7222	NPC473506
Intermediate Similarity	0.7222	NPC319232
Intermediate Similarity	0.722	NPC285558
Intermediate Similarity	0.7218	NPC53534
Intermediate Similarity	0.7217	NPC23614
Intermediate Similarity	0.7217	NPC100079
Intermediate Similarity	0.7217	NPC204446
Intermediate Similarity	0.7212	NPC188420
Intermediate Similarity	0.7212	NPC11464
Intermediate Similarity	0.7212	NPC303951
Intermediate Similarity	0.7211	NPC471978
Intermediate Similarity	0.7207	NPC260900
Intermediate Similarity	0.7205	NPC330009
Intermediate Similarity	0.7205	NPC274982
Intermediate Similarity	0.7205	NPC36405
Intermediate Similarity	0.72	NPC86834
Intermediate Similarity	0.72	NPC210828
Intermediate Similarity	0.7196	NPC194040
Intermediate Similarity	0.7195	NPC315491
Intermediate Similarity	0.7195	NPC477019
Intermediate Similarity	0.7195	NPC67401
Intermediate Similarity	0.7195	NPC45459
Intermediate Similarity	0.7195	NPC252338
Intermediate Similarity	0.7194	NPC471979
Intermediate Similarity	0.7193	NPC266931
Intermediate Similarity	0.7193	NPC317752

Drug Structure

NPD5801 OpenBabel08211708292D 33 36 0 0 0 0 0 0 0 0999 V2000 -3.2435 -1.5748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 -0.6237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 -2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 -0.4158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 -2.1100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0132 2.8090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5132 3.6750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 1.8090 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 -1.2872 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 3.1043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 4.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 3.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0074 3.8475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 15 2 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 16 2 0 0 0 0 7 10 2 0 0 0 0 7 16 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 21 1 0 0 0 0 12 17 2 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 20 2 0 0 0 0 14 28 1 0 0 0 0 16 17 1 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 29 2 0 0 0 0 23 30 1 0 0 0 0 23 31 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000314
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	439.10
ALogP	1.6057
MLogP	3.22
XLogP	7.471
HDA	4
HBD	1
Rotatable Bonds	11
TPSA	68.53
RO5 Violation	1