NPASS drugs

Drug Information

Drug ID:	NPD3229
Drug Name:	Gtx-758
Molecular Formula:	C19H13F2NO3
Canonical SMILES:	Oc1ccc(cc1)N(C(=O)c1ccc(c(c1)F)O)c1ccc(cc1)F
Standard InCHI:	InChI=1S/C19H13F2NO3/c20-13-2-4-14(5-3-13)22(15-6-8-16(23)9-7-15)19(25)12-1-10-18(24)17(21)11-12/h1-11,23-24H
Standard InCHIKey:	FBCQEUMZZNVQKD-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3229

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	255
0.1-0.2	1907
0.2-0.3	7146
0.3-0.4	4741
0.4-0.5	8464
0.5-0.6	7832
0.6-0.7	517
0.7-0.8	27
0.8-0.85	1
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	0.8247	NPC144691
Intermediate Similarity	0.7901	NPC199737
Intermediate Similarity	0.7707	NPC146370
Intermediate Similarity	0.7619	NPC112336
Intermediate Similarity	0.7619	NPC474814
Intermediate Similarity	0.7602	NPC474815
Intermediate Similarity	0.753	NPC204867
Intermediate Similarity	0.7457	NPC298320
Intermediate Similarity	0.7436	NPC204156
Intermediate Similarity	0.7381	NPC299582
Intermediate Similarity	0.7292	NPC160179
Intermediate Similarity	0.7267	NPC73280
Intermediate Similarity	0.7255	NPC120251
Intermediate Similarity	0.7215	NPC242933
Intermediate Similarity	0.7202	NPC93653
Intermediate Similarity	0.7152	NPC238412
Intermediate Similarity	0.7151	NPC150308
Intermediate Similarity	0.7151	NPC471778
Intermediate Similarity	0.7143	NPC314098
Intermediate Similarity	0.7107	NPC314252
Intermediate Similarity	0.707	NPC473360
Intermediate Similarity	0.7068	NPC100573
Intermediate Similarity	0.7068	NPC207873
Intermediate Similarity	0.7049	NPC114039
Intermediate Similarity	0.7049	NPC206109
Intermediate Similarity	0.7037	NPC323798
Intermediate Similarity	0.7011	NPC469671
Intermediate Similarity	0.7011	NPC126676
Remote Similarity	0.6981	NPC316574
Remote Similarity	0.6979	NPC90185
Remote Similarity	0.6978	NPC18890
Remote Similarity	0.6975	NPC308197
Remote Similarity	0.6915	NPC5374
Remote Similarity	0.6902	NPC92803
Remote Similarity	0.6899	NPC266425
Remote Similarity	0.6872	NPC5167
Remote Similarity	0.686	NPC289776
Remote Similarity	0.686	NPC191863
Remote Similarity	0.686	NPC133470
Remote Similarity	0.6845	NPC170333
Remote Similarity	0.6842	NPC103250
Remote Similarity	0.6839	NPC305717
Remote Similarity	0.6828	NPC254957
Remote Similarity	0.6828	NPC116842
Remote Similarity	0.6806	NPC15987
Remote Similarity	0.6806	NPC17525
Remote Similarity	0.6786	NPC295479
Remote Similarity	0.6786	NPC220241
Remote Similarity	0.6772	NPC71124
Remote Similarity	0.6768	NPC298449
Remote Similarity	0.6766	NPC242000
Remote Similarity	0.6763	NPC88970
Remote Similarity	0.6763	NPC475983
Remote Similarity	0.676	NPC256935
Remote Similarity	0.6753	NPC198160
Remote Similarity	0.6743	NPC182131
Remote Similarity	0.6732	NPC268348
Remote Similarity	0.6724	NPC139506
Remote Similarity	0.6724	NPC292143
Remote Similarity	0.6719	NPC288759
Remote Similarity	0.6707	NPC315829
Remote Similarity	0.6687	NPC253476
Remote Similarity	0.6686	NPC471130
Remote Similarity	0.6685	NPC271792
Remote Similarity	0.6667	NPC237649
Remote Similarity	0.6667	NPC300596
Remote Similarity	0.6667	NPC257390
Remote Similarity	0.6667	NPC9475
Remote Similarity	0.6667	NPC268388
Remote Similarity	0.6667	NPC308943
Remote Similarity	0.6649	NPC133156
Remote Similarity	0.6648	NPC288305
Remote Similarity	0.6648	NPC303225
Remote Similarity	0.6648	NPC73555
Remote Similarity	0.6631	NPC1820
Remote Similarity	0.663	NPC241025
Remote Similarity	0.663	NPC474041
Remote Similarity	0.6611	NPC471743
Remote Similarity	0.6606	NPC301702
Remote Similarity	0.6603	NPC205946
Remote Similarity	0.66	NPC322197
Remote Similarity	0.6598	NPC207971
Remote Similarity	0.6593	NPC85613
Remote Similarity	0.6592	NPC477185
Remote Similarity	0.6585	NPC472243
Remote Similarity	0.6585	NPC181526
Remote Similarity	0.6584	NPC182853
Remote Similarity	0.6583	NPC116178
Remote Similarity	0.6582	NPC222561
Remote Similarity	0.6579	NPC229353
Remote Similarity	0.6575	NPC477187
Remote Similarity	0.6573	NPC469915
Remote Similarity	0.6564	NPC301292
Remote Similarity	0.6564	NPC268077
Remote Similarity	0.6564	NPC313112
Remote Similarity	0.6562	NPC280714
Remote Similarity	0.6559	NPC206186
Remote Similarity	0.6558	NPC257490
Remote Similarity	0.6556	NPC470548
Remote Similarity	0.6556	NPC475594
Remote Similarity	0.6552	NPC6984
Remote Similarity	0.655	NPC321166
Remote Similarity	0.655	NPC217903
Remote Similarity	0.6545	NPC43477
Remote Similarity	0.6537	NPC220851
Remote Similarity	0.6536	NPC318183
Remote Similarity	0.6534	NPC135006
Remote Similarity	0.6526	NPC198401
Remote Similarity	0.6522	NPC470317
Remote Similarity	0.6519	NPC475607
Remote Similarity	0.6519	NPC218323
Remote Similarity	0.6514	NPC27904
Remote Similarity	0.6513	NPC41216
Remote Similarity	0.651	NPC472284
Remote Similarity	0.651	NPC234933
Remote Similarity	0.6507	NPC226699
Remote Similarity	0.6505	NPC262725
Remote Similarity	0.6503	NPC283810
Remote Similarity	0.6503	NPC39822
Remote Similarity	0.65	NPC307640
Remote Similarity	0.65	NPC231382
Remote Similarity	0.6497	NPC212123
Remote Similarity	0.6497	NPC472244
Remote Similarity	0.6497	NPC470343
Remote Similarity	0.6494	NPC150323
Remote Similarity	0.649	NPC222982
Remote Similarity	0.6489	NPC5630
Remote Similarity	0.6485	NPC47986
Remote Similarity	0.6485	NPC315051
Remote Similarity	0.6484	NPC474081
Remote Similarity	0.6482	NPC124086
Remote Similarity	0.6474	NPC471825
Remote Similarity	0.6471	NPC473815
Remote Similarity	0.6471	NPC249435
Remote Similarity	0.6463	NPC43218
Remote Similarity	0.6456	NPC250476
Remote Similarity	0.6448	NPC475761
Remote Similarity	0.6446	NPC33011
Remote Similarity	0.6438	NPC69332
Remote Similarity	0.6438	NPC95178
Remote Similarity	0.6438	NPC29989
Remote Similarity	0.6436	NPC55470
Remote Similarity	0.6433	NPC192533
Remote Similarity	0.6429	NPC226143
Remote Similarity	0.6425	NPC17677
Remote Similarity	0.6425	NPC66490
Remote Similarity	0.6419	NPC95172
Remote Similarity	0.6417	NPC194040
Remote Similarity	0.6414	NPC270918
Remote Similarity	0.641	NPC120545
Remote Similarity	0.641	NPC268534
Remote Similarity	0.6408	NPC118189
Remote Similarity	0.6407	NPC472241
Remote Similarity	0.6402	NPC45389
Remote Similarity	0.6395	NPC141523
Remote Similarity	0.6395	NPC76327
Remote Similarity	0.6393	NPC315631
Remote Similarity	0.6392	NPC241263
Remote Similarity	0.6391	NPC125852
Remote Similarity	0.6387	NPC130931
Remote Similarity	0.6386	NPC150712
Remote Similarity	0.6376	NPC21162
Remote Similarity	0.6375	NPC150863
Remote Similarity	0.637	NPC219913
Remote Similarity	0.6369	NPC91478
Remote Similarity	0.6369	NPC471652
Remote Similarity	0.6368	NPC203628
Remote Similarity	0.6368	NPC9894
Remote Similarity	0.6364	NPC132751
Remote Similarity	0.6364	NPC295158
Remote Similarity	0.6355	NPC190401
Remote Similarity	0.6355	NPC239763
Remote Similarity	0.6354	NPC146724
Remote Similarity	0.6354	NPC93390
Remote Similarity	0.6346	NPC216216
Remote Similarity	0.6341	NPC134702
Remote Similarity	0.6337	NPC305542
Remote Similarity	0.6335	NPC472245
Remote Similarity	0.6335	NPC314431
Remote Similarity	0.6335	NPC280807
Remote Similarity	0.6335	NPC471448
Remote Similarity	0.6333	NPC114682
Remote Similarity	0.6333	NPC212718
Remote Similarity	0.6333	NPC33507
Remote Similarity	0.6331	NPC473804
Remote Similarity	0.6329	NPC329830
Remote Similarity	0.6329	NPC76478
Remote Similarity	0.6327	NPC70843
Remote Similarity	0.6325	NPC249899
Remote Similarity	0.6324	NPC322064
Remote Similarity	0.6324	NPC166169
Remote Similarity	0.6323	NPC158222
Remote Similarity	0.6323	NPC177684
Remote Similarity	0.6323	NPC291962
Remote Similarity	0.6322	NPC119669
Remote Similarity	0.6318	NPC474366
Remote Similarity	0.6316	NPC313293
Remote Similarity	0.6309	NPC88141
Remote Similarity	0.6308	NPC317727
Remote Similarity	0.6306	NPC295034

Drug Structure

NPD3229 OpenBabel08211703112D 27 29 0 0 0 0 0 0 0 0999 V2000 1.7321 -0.0000 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 4.3301 -1.5000 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 4.3301 -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 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 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 0.8660 1.5000 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 3.4641 -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 4.3301 1.5000 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 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 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 3.4641 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 12 1 0 0 0 0 2 4 1 0 0 0 0 2 13 2 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 15 2 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 22 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 19 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	341.09
ALogP	-0.596
MLogP	2.89
XLogP	4.621
HDA	2
HBD	2
Rotatable Bonds	8
TPSA	60.77
RO5 Violation	0