NPASS drugs

Drug Information

Drug ID:	NPD2909
Drug Name:	Trelagliptin
Molecular Formula:	C18H20FN5O2
Canonical SMILES:	N#Cc1ccc(cc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)N)F
Standard InCHI:	InChI=1S/C18H20FN5O2/c1-22-17(25)8-16(23-6-2-3-15(21)11-23)24(18(22)26)10-13-7-14(19)5-4-12(13)9-20/h4-5,7-8,15H,2-3,6,10-11,21H2,1H3/t15-/m1/s1
Standard InCHIKey:	IWYJYHUNXVAVAA-OAHLLOKOSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2909

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	193
0.1-0.2	2081
0.2-0.3	10761
0.3-0.4	13216
0.4-0.5	3770
0.5-0.6	812
0.6-0.7	57
0.7-0.8	0
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
Remote Similarity	0.6822	NPC473418
Remote Similarity	0.6774	NPC329430
Remote Similarity	0.6753	NPC109787
Remote Similarity	0.6667	NPC470926
Remote Similarity	0.6562	NPC222029
Remote Similarity	0.656	NPC322040
Remote Similarity	0.6529	NPC258046
Remote Similarity	0.6522	NPC276085
Remote Similarity	0.6475	NPC17497
Remote Similarity	0.6475	NPC305602
Remote Similarity	0.6447	NPC130251
Remote Similarity	0.6429	NPC220698
Remote Similarity	0.6417	NPC104070
Remote Similarity	0.6382	NPC469560
Remote Similarity	0.6378	NPC256452
Remote Similarity	0.6364	NPC275467
Remote Similarity	0.6352	NPC66936
Remote Similarity	0.6351	NPC126458
Remote Similarity	0.6346	NPC313850
Remote Similarity	0.6294	NPC475915
Remote Similarity	0.6294	NPC314192
Remote Similarity	0.6289	NPC473329
Remote Similarity	0.628	NPC68650
Remote Similarity	0.6279	NPC472258
Remote Similarity	0.625	NPC471123
Remote Similarity	0.6222	NPC55529
Remote Similarity	0.622	NPC473661
Remote Similarity	0.6212	NPC329375
Remote Similarity	0.6212	NPC239854
Remote Similarity	0.6211	NPC117032
Remote Similarity	0.62	NPC325479
Remote Similarity	0.6194	NPC301760
Remote Similarity	0.6194	NPC143516
Remote Similarity	0.619	NPC252794
Remote Similarity	0.6181	NPC71684
Remote Similarity	0.6176	NPC242269
Remote Similarity	0.6148	NPC130898
Remote Similarity	0.6148	NPC473498
Remote Similarity	0.6148	NPC474804
Remote Similarity	0.6148	NPC474973
Remote Similarity	0.6143	NPC246904
Remote Similarity	0.6122	NPC79698
Remote Similarity	0.6118	NPC162417
Remote Similarity	0.6118	NPC474473
Remote Similarity	0.6118	NPC316104
Remote Similarity	0.6115	NPC469537
Remote Similarity	0.6111	NPC27833
Remote Similarity	0.6098	NPC169016
Remote Similarity	0.609	NPC291610
Remote Similarity	0.609	NPC471164
Remote Similarity	0.6058	NPC473676
Remote Similarity	0.6056	NPC470544
Remote Similarity	0.6054	NPC22746
Remote Similarity	0.6028	NPC33742
Remote Similarity	0.6016	NPC119677
Remote Similarity	0.6014	NPC470545
Remote Similarity	0.6	NPC84317
Remote Similarity	0.5987	NPC473962
Remote Similarity	0.5987	NPC22082
Remote Similarity	0.5987	NPC186284
Remote Similarity	0.5972	NPC470546
Remote Similarity	0.5956	NPC167336
Remote Similarity	0.5954	NPC471319
Remote Similarity	0.5954	NPC471320
Remote Similarity	0.5944	NPC239357
Remote Similarity	0.5944	NPC285926
Remote Similarity	0.5944	NPC14672
Remote Similarity	0.5944	NPC315276
Remote Similarity	0.5935	NPC267508
Remote Similarity	0.5932	NPC256288
Remote Similarity	0.5929	NPC275410
Remote Similarity	0.5929	NPC475013
Remote Similarity	0.5928	NPC154478
Remote Similarity	0.5923	NPC474974
Remote Similarity	0.5922	NPC473615
Remote Similarity	0.5917	NPC325662
Remote Similarity	0.5917	NPC138293
Remote Similarity	0.5917	NPC113056
Remote Similarity	0.5917	NPC98269
Remote Similarity	0.5912	NPC45033
Remote Similarity	0.5899	NPC2933
Remote Similarity	0.5894	NPC111428
Remote Similarity	0.5889	NPC229484
Remote Similarity	0.5886	NPC14849
Remote Similarity	0.5882	NPC53044
Remote Similarity	0.5874	NPC473573
Remote Similarity	0.5868	NPC12857
Remote Similarity	0.5866	NPC307396
Remote Similarity	0.5866	NPC259626
Remote Similarity	0.5864	NPC13470
Remote Similarity	0.5856	NPC292675
Remote Similarity	0.5855	NPC179224
Remote Similarity	0.5854	NPC243756
Remote Similarity	0.5854	NPC154602
Remote Similarity	0.5845	NPC476048
Remote Similarity	0.5839	NPC222466
Remote Similarity	0.5839	NPC474695
Remote Similarity	0.5833	NPC271642
Remote Similarity	0.5828	NPC145754
Remote Similarity	0.5822	NPC291962
Remote Similarity	0.5822	NPC177684
Remote Similarity	0.5805	NPC285622
Remote Similarity	0.5802	NPC71140
Remote Similarity	0.58	NPC101719
Remote Similarity	0.5796	NPC77992
Remote Similarity	0.5796	NPC132636
Remote Similarity	0.5793	NPC313449
Remote Similarity	0.5782	NPC302169
Remote Similarity	0.5782	NPC316582
Remote Similarity	0.5782	NPC279385
Remote Similarity	0.5782	NPC200964
Remote Similarity	0.5782	NPC179605
Remote Similarity	0.5782	NPC161956
Remote Similarity	0.5782	NPC258531
Remote Similarity	0.5782	NPC476990
Remote Similarity	0.5782	NPC112373
Remote Similarity	0.5782	NPC326232
Remote Similarity	0.5779	NPC32858
Remote Similarity	0.5779	NPC194857
Remote Similarity	0.5771	NPC328611
Remote Similarity	0.5764	NPC101139
Remote Similarity	0.5763	NPC147298
Remote Similarity	0.5763	NPC182057
Remote Similarity	0.5763	NPC131450
Remote Similarity	0.5762	NPC119326
Remote Similarity	0.5762	NPC322433
Remote Similarity	0.576	NPC474088
Remote Similarity	0.5758	NPC108339
Remote Similarity	0.5756	NPC214960
Remote Similarity	0.5756	NPC279527
Remote Similarity	0.5753	NPC228515
Remote Similarity	0.575	NPC98976
Remote Similarity	0.5743	NPC257490
Remote Similarity	0.5743	NPC202521
Remote Similarity	0.5743	NPC103292
Remote Similarity	0.5734	NPC35850
Remote Similarity	0.5734	NPC276949
Remote Similarity	0.5733	NPC192533
Remote Similarity	0.5723	NPC473002
Remote Similarity	0.5714	NPC133162
Remote Similarity	0.5714	NPC77294
Remote Similarity	0.5706	NPC470440
Remote Similarity	0.5705	NPC141050
Remote Similarity	0.5705	NPC252878
Remote Similarity	0.5703	NPC53492
Remote Similarity	0.5702	NPC139658
Remote Similarity	0.5689	NPC469903
Remote Similarity	0.5686	NPC469666
Remote Similarity	0.5686	NPC473322
Remote Similarity	0.5683	NPC471447
Remote Similarity	0.5682	NPC469330
Remote Similarity	0.568	NPC104345
Remote Similarity	0.5677	NPC257390
Remote Similarity	0.5677	NPC207428
Remote Similarity	0.5669	NPC300299
Remote Similarity	0.5667	NPC474082
Remote Similarity	0.5667	NPC470205
Remote Similarity	0.5667	NPC6975
Remote Similarity	0.5667	NPC46427
Remote Similarity	0.5667	NPC113000
Remote Similarity	0.5667	NPC122327
Remote Similarity	0.5667	NPC112609
Remote Similarity	0.5667	NPC175726
Remote Similarity	0.5659	NPC17273
Remote Similarity	0.5659	NPC141612
Remote Similarity	0.5659	NPC135601
Remote Similarity	0.5658	NPC250476
Remote Similarity	0.5652	NPC128582
Remote Similarity	0.5647	NPC473003
Remote Similarity	0.5647	NPC471122
Remote Similarity	0.5643	NPC20322
Remote Similarity	0.564	NPC189116
Remote Similarity	0.5632	NPC63047
Remote Similarity	0.5632	NPC475248
Remote Similarity	0.5629	NPC285381
Remote Similarity	0.5629	NPC122106
Remote Similarity	0.5622	NPC276430
Remote Similarity	0.5616	NPC313673
Remote Similarity	0.5614	NPC309531
Remote Similarity	0.5614	NPC472102
Remote Similarity	0.5613	NPC255447
Remote Similarity	0.5613	NPC231382
Remote Similarity	0.5613	NPC157311
Remote Similarity	0.5612	NPC476198
Remote Similarity	0.5607	NPC471124
Remote Similarity	0.5605	NPC313352
Remote Similarity	0.56	NPC231986

Drug Structure

NPD2909 OpenBabel08211702562D 28 30 0 0 1 0 0 0 0 0999 V2000 -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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 -1.7321 1.0000 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 3.0000 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 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 2 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 0.0000 -2.0000 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 -3.4641 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 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 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 14 2 0 0 0 0 6 23 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 20 3 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 14 19 1 0 0 0 0 15 21 1 6 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 25 2 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 18 26 2 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000647
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44183569
ChEBI
CAS Number

Drug Properties

Molecular Weight	357.16
ALogP	-1.0924
MLogP	2.56
XLogP	1.579
HDA	7
HBD	1
Rotatable Bonds	6
TPSA	93.67
RO5 Violation	0