NPASS drugs

Drug Information

Drug ID:	NPD3811
Drug Name:	NNC-14-0185
Molecular Formula:	C20H18FN5O2
Canonical SMILES:	Fc1cccc2c1c(nc1n2cnc1c1onc(c1)C1CC1)N1CCOCC1
Standard InCHI:	InChI=1S/C20H18FN5O2/c21-13-2-1-3-15-17(13)19(25-6-8-27-9-7-25)23-20-18(22-11-26(15)20)16-10-14(24-28-16)12-4-5-12/h1-3,10-12H,4-9H2
Standard InCHIKey:	LTGJBZSFPNAUIP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3811

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	538
0.1-0.2	4409
0.2-0.3	9216
0.3-0.4	12768
0.4-0.5	1848
0.5-0.6	1812
0.6-0.7	294
0.7-0.8	5
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	0.7287	NPC63109
Intermediate Similarity	0.7218	NPC141053
Intermediate Similarity	0.7192	NPC74619
Intermediate Similarity	0.7089	NPC116555
Intermediate Similarity	0.7066	NPC267811
Remote Similarity	0.6985	NPC53534
Remote Similarity	0.6962	NPC472259
Remote Similarity	0.6937	NPC77101
Remote Similarity	0.6891	NPC152620
Remote Similarity	0.6831	NPC471603
Remote Similarity	0.6822	NPC295452
Remote Similarity	0.6822	NPC171393
Remote Similarity	0.6802	NPC250178
Remote Similarity	0.68	NPC471615
Remote Similarity	0.677	NPC101350
Remote Similarity	0.676	NPC130570
Remote Similarity	0.6732	NPC470323
Remote Similarity	0.6732	NPC235685
Remote Similarity	0.6706	NPC935
Remote Similarity	0.6706	NPC267078
Remote Similarity	0.6705	NPC30540
Remote Similarity	0.6704	NPC258048
Remote Similarity	0.668	NPC474357
Remote Similarity	0.6667	NPC160666
Remote Similarity	0.6667	NPC267928
Remote Similarity	0.6667	NPC287208
Remote Similarity	0.6667	NPC26543
Remote Similarity	0.6654	NPC182222
Remote Similarity	0.6654	NPC314954
Remote Similarity	0.6653	NPC27041
Remote Similarity	0.664	NPC103687
Remote Similarity	0.664	NPC132631
Remote Similarity	0.6613	NPC62995
Remote Similarity	0.6612	NPC123839
Remote Similarity	0.6602	NPC260434
Remote Similarity	0.66	NPC48317
Remote Similarity	0.6581	NPC472289
Remote Similarity	0.6576	NPC207686
Remote Similarity	0.6573	NPC50511
Remote Similarity	0.6569	NPC474916
Remote Similarity	0.6561	NPC122436
Remote Similarity	0.6556	NPC150447
Remote Similarity	0.655	NPC329631
Remote Similarity	0.6542	NPC81535
Remote Similarity	0.6541	NPC472066
Remote Similarity	0.6541	NPC472031
Remote Similarity	0.6541	NPC472067
Remote Similarity	0.6531	NPC266249
Remote Similarity	0.6527	NPC148889
Remote Similarity	0.6522	NPC216612
Remote Similarity	0.6512	NPC102593
Remote Similarity	0.6512	NPC196718
Remote Similarity	0.6508	NPC323969
Remote Similarity	0.6506	NPC237740
Remote Similarity	0.6504	NPC91868
Remote Similarity	0.6504	NPC63971
Remote Similarity	0.6498	NPC116622
Remote Similarity	0.6496	NPC229893
Remote Similarity	0.6485	NPC472116
Remote Similarity	0.6484	NPC107160
Remote Similarity	0.648	NPC322064
Remote Similarity	0.6473	NPC21461
Remote Similarity	0.6471	NPC326422
Remote Similarity	0.6463	NPC317054
Remote Similarity	0.6448	NPC469554
Remote Similarity	0.6448	NPC101543
Remote Similarity	0.6434	NPC317701
Remote Similarity	0.6429	NPC178858
Remote Similarity	0.6423	NPC243850
Remote Similarity	0.642	NPC257851
Remote Similarity	0.6418	NPC165964
Remote Similarity	0.6414	NPC274982
Remote Similarity	0.6411	NPC85273
Remote Similarity	0.6404	NPC161801
Remote Similarity	0.6402	NPC198673
Remote Similarity	0.6395	NPC144114
Remote Similarity	0.6394	NPC56271
Remote Similarity	0.6379	NPC121327
Remote Similarity	0.6377	NPC39092
Remote Similarity	0.6377	NPC473312
Remote Similarity	0.6364	NPC168911
Remote Similarity	0.636	NPC264176
Remote Similarity	0.635	NPC285343
Remote Similarity	0.6349	NPC128244
Remote Similarity	0.6343	NPC472068
Remote Similarity	0.6341	NPC327592
Remote Similarity	0.6332	NPC471762
Remote Similarity	0.6332	NPC66777
Remote Similarity	0.633	NPC472434
Remote Similarity	0.6328	NPC220851
Remote Similarity	0.6327	NPC143977
Remote Similarity	0.6327	NPC57398
Remote Similarity	0.6325	NPC477891
Remote Similarity	0.6322	NPC279189
Remote Similarity	0.6322	NPC200553
Remote Similarity	0.6316	NPC317373
Remote Similarity	0.6314	NPC476341
Remote Similarity	0.6311	NPC19872
Remote Similarity	0.631	NPC477979
Remote Similarity	0.6308	NPC115595
Remote Similarity	0.6298	NPC220852
Remote Similarity	0.6296	NPC239954
Remote Similarity	0.6296	NPC212213
Remote Similarity	0.6295	NPC472098
Remote Similarity	0.6295	NPC118940
Remote Similarity	0.6293	NPC186351
Remote Similarity	0.6277	NPC208060
Remote Similarity	0.627	NPC282247
Remote Similarity	0.6269	NPC315822
Remote Similarity	0.6264	NPC41679
Remote Similarity	0.6261	NPC164664
Remote Similarity	0.626	NPC328318
Remote Similarity	0.626	NPC328596
Remote Similarity	0.6255	NPC472436
Remote Similarity	0.6255	NPC146418
Remote Similarity	0.6255	NPC242923
Remote Similarity	0.6255	NPC2497
Remote Similarity	0.6255	NPC191415
Remote Similarity	0.625	NPC477633
Remote Similarity	0.625	NPC238457
Remote Similarity	0.625	NPC162002
Remote Similarity	0.625	NPC477549
Remote Similarity	0.6245	NPC69843
Remote Similarity	0.6242	NPC179896
Remote Similarity	0.6241	NPC477861
Remote Similarity	0.624	NPC322482
Remote Similarity	0.624	NPC174672
Remote Similarity	0.624	NPC174758
Remote Similarity	0.6235	NPC200836
Remote Similarity	0.6235	NPC475774
Remote Similarity	0.6235	NPC53144
Remote Similarity	0.6234	NPC476686
Remote Similarity	0.6234	NPC476688
Remote Similarity	0.6234	NPC230805
Remote Similarity	0.6234	NPC105758
Remote Similarity	0.6231	NPC157931
Remote Similarity	0.6231	NPC475258
Remote Similarity	0.6231	NPC187145
Remote Similarity	0.623	NPC318299
Remote Similarity	0.6229	NPC102755
Remote Similarity	0.6226	NPC184225
Remote Similarity	0.6226	NPC28945
Remote Similarity	0.6221	NPC477112
Remote Similarity	0.6218	NPC66210
Remote Similarity	0.6213	NPC316110
Remote Similarity	0.6213	NPC315893
Remote Similarity	0.6213	NPC313587
Remote Similarity	0.6212	NPC174489
Remote Similarity	0.621	NPC132539
Remote Similarity	0.621	NPC470500
Remote Similarity	0.6206	NPC207866
Remote Similarity	0.6206	NPC317752
Remote Similarity	0.6204	NPC472435
Remote Similarity	0.6203	NPC258480
Remote Similarity	0.6198	NPC473186
Remote Similarity	0.6196	NPC469727
Remote Similarity	0.6176	NPC51854
Remote Similarity	0.6168	NPC314882
Remote Similarity	0.6166	NPC26679
Remote Similarity	0.6165	NPC15801
Remote Similarity	0.6165	NPC26641
Remote Similarity	0.6165	NPC240384
Remote Similarity	0.6162	NPC471891
Remote Similarity	0.616	NPC476451
Remote Similarity	0.616	NPC143533
Remote Similarity	0.6157	NPC471192
Remote Similarity	0.6151	NPC39370
Remote Similarity	0.6151	NPC5145
Remote Similarity	0.6151	NPC158055
Remote Similarity	0.6148	NPC315804
Remote Similarity	0.6148	NPC313804
Remote Similarity	0.6147	NPC278874
Remote Similarity	0.6146	NPC314222
Remote Similarity	0.6146	NPC196449
Remote Similarity	0.6144	NPC73994
Remote Similarity	0.6144	NPC61011
Remote Similarity	0.6141	NPC324091
Remote Similarity	0.614	NPC9729
Remote Similarity	0.6135	NPC82548
Remote Similarity	0.6134	NPC46895
Remote Similarity	0.6134	NPC472119
Remote Similarity	0.6133	NPC476041
Remote Similarity	0.6133	NPC305984
Remote Similarity	0.6133	NPC244425
Remote Similarity	0.6133	NPC304926
Remote Similarity	0.6133	NPC15384
Remote Similarity	0.613	NPC475338
Remote Similarity	0.613	NPC909
Remote Similarity	0.6129	NPC211813
Remote Similarity	0.6128	NPC157583
Remote Similarity	0.6124	NPC472099
Remote Similarity	0.6121	NPC32534
Remote Similarity	0.612	NPC472064
Remote Similarity	0.6119	NPC37152
Remote Similarity	0.6116	NPC473763
Remote Similarity	0.6116	NPC117244
Remote Similarity	0.6111	NPC469589
Remote Similarity	0.6109	NPC473310
Remote Similarity	0.6109	NPC295158
Remote Similarity	0.6107	NPC478078

Drug Structure

NPD3811 OpenBabel08211704332D 28 33 0 0 0 0 0 0 0 0999 V2000 2.4043 -5.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -4.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 -4.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 1.1923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 2.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -0.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -0.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -1.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -3.3781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 -3.5691 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 2.4043 -3.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -2.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 -3.0691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 -2.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 -1.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -1.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6723 -3.0691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -0.5691 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 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 13 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 27 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 22 2 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 24 2 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 25 1 0 0 0 0 20 23 1 0 0 0 0 20 26 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000416
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	379.14
ALogP	0.4494
MLogP	2.78
XLogP	3.032
HDA	5
HBD	0
Rotatable Bonds	4
TPSA	68.69
RO5 Violation	0