NPASS drugs

Drug Information

Drug ID:	NPD3794
Drug Name:
Molecular Formula:	C20H17F3N2O4
Canonical SMILES:	OCC(COC(=O)c1ccccc1Nc1ccnc2c1cccc2C(F)(F)F)O
Standard InCHI:	InChI=1S/C20H17F3N2O4/c21-20(22,23)15-6-3-5-13-17(8-9-24-18(13)15)25-16-7-2-1-4-14(16)19(28)29-11-12(27)10-26/h1-9,12,26-27H,10-11H2,(H,24,25)
Standard InCHIKey:	APQPGQGAWABJLN-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3794

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	242
0.1-0.2	1251
0.2-0.3	5496
0.3-0.4	9032
0.4-0.5	11485
0.5-0.6	1720
0.6-0.7	1385
0.7-0.8	279
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	0.7915	NPC317752
Intermediate Similarity	0.79	NPC138370
Intermediate Similarity	0.7867	NPC318299
Intermediate Similarity	0.7857	NPC309845
Intermediate Similarity	0.7843	NPC474916
Intermediate Similarity	0.7773	NPC123839
Intermediate Similarity	0.7763	NPC473506
Intermediate Similarity	0.7751	NPC317373
Intermediate Similarity	0.7751	NPC309498
Intermediate Similarity	0.775	NPC278434
Intermediate Similarity	0.7739	NPC282103
Intermediate Similarity	0.7717	NPC473850
Intermediate Similarity	0.7717	NPC475137
Intermediate Similarity	0.7717	NPC475498
Intermediate Similarity	0.7703	NPC327592
Intermediate Similarity	0.7692	NPC328318
Intermediate Similarity	0.7692	NPC328596
Intermediate Similarity	0.7692	NPC471977
Intermediate Similarity	0.7692	NPC475644
Intermediate Similarity	0.7692	NPC471190
Intermediate Similarity	0.7692	NPC470486
Intermediate Similarity	0.7678	NPC63041
Intermediate Similarity	0.7678	NPC266249
Intermediate Similarity	0.7674	NPC42678
Intermediate Similarity	0.7674	NPC477909
Intermediate Similarity	0.7674	NPC477907
Intermediate Similarity	0.7671	NPC250807
Intermediate Similarity	0.7671	NPC76565
Intermediate Similarity	0.7671	NPC57797
Intermediate Similarity	0.7668	NPC30456
Intermediate Similarity	0.7667	NPC315638
Intermediate Similarity	0.7667	NPC313345
Intermediate Similarity	0.7667	NPC313796
Intermediate Similarity	0.7667	NPC314855
Intermediate Similarity	0.7647	NPC475631
Intermediate Similarity	0.7647	NPC328186
Intermediate Similarity	0.7647	NPC477787
Intermediate Similarity	0.7647	NPC476110
Intermediate Similarity	0.7647	NPC87152
Intermediate Similarity	0.7647	NPC228377
Intermediate Similarity	0.7647	NPC475600
Intermediate Similarity	0.7647	NPC122968
Intermediate Similarity	0.763	NPC315545
Intermediate Similarity	0.763	NPC314297
Intermediate Similarity	0.7623	NPC316841
Intermediate Similarity	0.7623	NPC475596
Intermediate Similarity	0.7623	NPC475303
Intermediate Similarity	0.7621	NPC90229
Intermediate Similarity	0.7617	NPC244856
Intermediate Similarity	0.7617	NPC476467
Intermediate Similarity	0.7613	NPC475362
Intermediate Similarity	0.761	NPC135950
Intermediate Similarity	0.7604	NPC62367
Intermediate Similarity	0.76	NPC207851
Intermediate Similarity	0.76	NPC327769
Intermediate Similarity	0.7591	NPC471980
Intermediate Similarity	0.7581	NPC306644
Intermediate Similarity	0.7581	NPC236424
Intermediate Similarity	0.7569	NPC84815
Intermediate Similarity	0.7569	NPC216428
Intermediate Similarity	0.7569	NPC301368
Intermediate Similarity	0.7568	NPC146824
Intermediate Similarity	0.7559	NPC472550
Intermediate Similarity	0.7559	NPC304179
Intermediate Similarity	0.7559	NPC48042
Intermediate Similarity	0.7559	NPC472752
Intermediate Similarity	0.7558	NPC471014
Intermediate Similarity	0.7558	NPC471016
Intermediate Similarity	0.7558	NPC475408
Intermediate Similarity	0.7556	NPC237702
Intermediate Similarity	0.7548	NPC103361
Intermediate Similarity	0.7546	NPC274842
Intermediate Similarity	0.7545	NPC127026
Intermediate Similarity	0.7545	NPC292416
Intermediate Similarity	0.7545	NPC473689
Intermediate Similarity	0.7545	NPC127720
Intermediate Similarity	0.7525	NPC90415
Intermediate Similarity	0.7523	NPC314834
Intermediate Similarity	0.7523	NPC144779
Intermediate Similarity	0.7523	NPC294579
Intermediate Similarity	0.7522	NPC475406
Intermediate Similarity	0.7522	NPC170751
Intermediate Similarity	0.7512	NPC470306
Intermediate Similarity	0.7511	NPC320324
Intermediate Similarity	0.7511	NPC244839
Intermediate Similarity	0.7511	NPC319880
Intermediate Similarity	0.75	NPC477912
Intermediate Similarity	0.75	NPC83111
Intermediate Similarity	0.7489	NPC38959
Intermediate Similarity	0.7489	NPC327904
Intermediate Similarity	0.7477	NPC312645
Intermediate Similarity	0.7477	NPC477908
Intermediate Similarity	0.7477	NPC206343
Intermediate Similarity	0.7477	NPC6981
Intermediate Similarity	0.7477	NPC477902
Intermediate Similarity	0.7477	NPC472285
Intermediate Similarity	0.7475	NPC84347
Intermediate Similarity	0.7467	NPC477112
Intermediate Similarity	0.7466	NPC477788
Intermediate Similarity	0.7465	NPC477979
Intermediate Similarity	0.7454	NPC472553
Intermediate Similarity	0.7454	NPC118940
Intermediate Similarity	0.7453	NPC314648
Intermediate Similarity	0.7453	NPC289086
Intermediate Similarity	0.7431	NPC477910
Intermediate Similarity	0.7418	NPC82053
Intermediate Similarity	0.7415	NPC154339
Intermediate Similarity	0.7411	NPC211920
Intermediate Similarity	0.7411	NPC124029
Intermediate Similarity	0.7409	NPC472555
Intermediate Similarity	0.7399	NPC328154
Intermediate Similarity	0.7393	NPC471944
Intermediate Similarity	0.7391	NPC267343
Intermediate Similarity	0.7385	NPC228331
Intermediate Similarity	0.7385	NPC4421
Intermediate Similarity	0.7385	NPC319128
Intermediate Similarity	0.7376	NPC243058
Intermediate Similarity	0.7368	NPC475426
Intermediate Similarity	0.7368	NPC35208
Intermediate Similarity	0.7366	NPC148860
Intermediate Similarity	0.7364	NPC75600
Intermediate Similarity	0.7364	NPC473089
Intermediate Similarity	0.7364	NPC158020
Intermediate Similarity	0.7364	NPC473115
Intermediate Similarity	0.7364	NPC6576
Intermediate Similarity	0.7364	NPC212768
Intermediate Similarity	0.7358	NPC476874
Intermediate Similarity	0.7354	NPC229893
Intermediate Similarity	0.734	NPC203635
Intermediate Similarity	0.7339	NPC89508
Intermediate Similarity	0.733	NPC74360
Intermediate Similarity	0.7323	NPC249614
Intermediate Similarity	0.7321	NPC109922
Intermediate Similarity	0.7318	NPC27041
Intermediate Similarity	0.7316	NPC253482
Intermediate Similarity	0.7313	NPC477906
Intermediate Similarity	0.7313	NPC256268
Intermediate Similarity	0.7313	NPC96801
Intermediate Similarity	0.7313	NPC150698
Intermediate Similarity	0.7309	NPC477911
Intermediate Similarity	0.7302	NPC193238
Intermediate Similarity	0.7302	NPC243850
Intermediate Similarity	0.7299	NPC241024
Intermediate Similarity	0.7296	NPC475648
Intermediate Similarity	0.7294	NPC280473
Intermediate Similarity	0.7294	NPC323551
Intermediate Similarity	0.7277	NPC193761
Intermediate Similarity	0.7273	NPC36405
Intermediate Similarity	0.7268	NPC315555
Intermediate Similarity	0.7268	NPC160381
Intermediate Similarity	0.7265	NPC208522
Intermediate Similarity	0.7265	NPC477903
Intermediate Similarity	0.7264	NPC219848
Intermediate Similarity	0.726	NPC51008
Intermediate Similarity	0.726	NPC41724
Intermediate Similarity	0.7257	NPC475601
Intermediate Similarity	0.7251	NPC67288
Intermediate Similarity	0.7244	NPC477899
Intermediate Similarity	0.7244	NPC477900
Intermediate Similarity	0.7227	NPC264674
Intermediate Similarity	0.7222	NPC46225
Intermediate Similarity	0.7222	NPC474905
Intermediate Similarity	0.7222	NPC244741
Intermediate Similarity	0.722	NPC280290
Intermediate Similarity	0.722	NPC477901
Intermediate Similarity	0.7217	NPC182222
Intermediate Similarity	0.7217	NPC123395
Intermediate Similarity	0.7217	NPC192674
Intermediate Similarity	0.7215	NPC111732
Intermediate Similarity	0.7206	NPC469358
Intermediate Similarity	0.7205	NPC49547
Intermediate Similarity	0.7205	NPC469748
Intermediate Similarity	0.72	NPC191310
Intermediate Similarity	0.7198	NPC44354
Intermediate Similarity	0.7192	NPC317010
Intermediate Similarity	0.719	NPC202812
Intermediate Similarity	0.7189	NPC127677
Intermediate Similarity	0.7188	NPC2395
Intermediate Similarity	0.7186	NPC477549
Intermediate Similarity	0.7184	NPC194040
Intermediate Similarity	0.7183	NPC470279
Intermediate Similarity	0.7181	NPC74575
Intermediate Similarity	0.7178	NPC157583
Intermediate Similarity	0.7177	NPC55493
Intermediate Similarity	0.7172	NPC41717
Intermediate Similarity	0.717	NPC320748
Intermediate Similarity	0.717	NPC324245
Intermediate Similarity	0.7169	NPC82370
Intermediate Similarity	0.7168	NPC235885
Intermediate Similarity	0.7168	NPC233727
Intermediate Similarity	0.7163	NPC469489
Intermediate Similarity	0.7163	NPC476115
Intermediate Similarity	0.7157	NPC71037
Intermediate Similarity	0.7156	NPC235364
Intermediate Similarity	0.7156	NPC472070
Intermediate Similarity	0.715	NPC328559
Intermediate Similarity	0.715	NPC107287
Intermediate Similarity	0.7149	NPC237740
Intermediate Similarity	0.7143	NPC213468
Intermediate Similarity	0.7136	NPC292517

Drug Structure

NPD3794 OpenBabel08211704332D 32 34 0 0 1 0 0 0 0 0999 V2000 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.1340 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 7 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 14 2 0 0 0 0 5 13 1 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 27 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 25 1 0 0 0 0 17 25 1 0 0 0 0 18 24 2 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010605
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	406.11
ALogP	-0.3612
MLogP	2.67
XLogP	4.651
HDA	6
HBD	3
Rotatable Bonds	13
TPSA	91.68
RO5 Violation	0