NPASS drugs

Drug Information

Drug ID:	NPD2961
Drug Name:	Alogliptin Benzoate
Molecular Formula:	C18H21N5O2.C7H6O2
Canonical SMILES:	OC(=O)c1ccccc1.N#Cc1ccccc1Cn1c(cc(=O)n(c1=O)C)N1CCC[C@H](C1)N
Standard InCHI:	InChI=1S/C18H21N5O2.C7H6O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1
Standard InCHIKey:	KEJICOXJTRHYAK-XFULWGLBSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2961

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	175
0.1-0.2	1948
0.2-0.3	10434
0.3-0.4	13251
0.4-0.5	4036
0.5-0.6	961
0.6-0.7	85
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	0.6984	NPC473418
Remote Similarity	0.6942	NPC329430
Remote Similarity	0.6887	NPC109787
Remote Similarity	0.6833	NPC470926
Remote Similarity	0.6721	NPC322040
Remote Similarity	0.6695	NPC258046
Remote Similarity	0.6688	NPC222029
Remote Similarity	0.6646	NPC276085
Remote Similarity	0.6639	NPC305602
Remote Similarity	0.6639	NPC17497
Remote Similarity	0.6581	NPC104070
Remote Similarity	0.6577	NPC130251
Remote Similarity	0.6569	NPC220698
Remote Similarity	0.6532	NPC256452
Remote Similarity	0.6512	NPC275467
Remote Similarity	0.651	NPC469560
Remote Similarity	0.6483	NPC126458
Remote Similarity	0.6474	NPC66936
Remote Similarity	0.6429	NPC314192
Remote Similarity	0.6429	NPC475915
Remote Similarity	0.6429	NPC472258
Remote Similarity	0.641	NPC473329
Remote Similarity	0.6398	NPC68650
Remote Similarity	0.6376	NPC471123
Remote Similarity	0.6371	NPC473661
Remote Similarity	0.6364	NPC55529
Remote Similarity	0.6357	NPC239854
Remote Similarity	0.6357	NPC329375
Remote Similarity	0.6336	NPC143516
Remote Similarity	0.6329	NPC117032
Remote Similarity	0.6327	NPC325479
Remote Similarity	0.6319	NPC252794
Remote Similarity	0.6316	NPC301760
Remote Similarity	0.6312	NPC71684
Remote Similarity	0.6288	NPC130898
Remote Similarity	0.6288	NPC474804
Remote Similarity	0.6288	NPC473498
Remote Similarity	0.6288	NPC474973
Remote Similarity	0.6287	NPC242269
Remote Similarity	0.6277	NPC246904
Remote Similarity	0.625	NPC169016
Remote Similarity	0.625	NPC79698
Remote Similarity	0.6242	NPC474473
Remote Similarity	0.6242	NPC316104
Remote Similarity	0.6242	NPC162417
Remote Similarity	0.6241	NPC27833
Remote Similarity	0.6234	NPC469537
Remote Similarity	0.6231	NPC291610
Remote Similarity	0.6209	NPC471164
Remote Similarity	0.6194	NPC473676
Remote Similarity	0.6187	NPC470544
Remote Similarity	0.6181	NPC22746
Remote Similarity	0.6167	NPC119677
Remote Similarity	0.6159	NPC33742
Remote Similarity	0.6154	NPC313850
Remote Similarity	0.6143	NPC470545
Remote Similarity	0.6111	NPC84317
Remote Similarity	0.6107	NPC473962
Remote Similarity	0.6104	NPC22082
Remote Similarity	0.6104	NPC186284
Remote Similarity	0.6099	NPC470546
Remote Similarity	0.6094	NPC471319
Remote Similarity	0.6094	NPC471320
Remote Similarity	0.609	NPC167336
Remote Similarity	0.6071	NPC239357
Remote Similarity	0.6071	NPC315276
Remote Similarity	0.6071	NPC14672
Remote Similarity	0.6071	NPC285926
Remote Similarity	0.6068	NPC98269
Remote Similarity	0.6068	NPC325662
Remote Similarity	0.6063	NPC474974
Remote Similarity	0.6058	NPC475013
Remote Similarity	0.6058	NPC275410
Remote Similarity	0.6053	NPC267508
Remote Similarity	0.6045	NPC45033
Remote Similarity	0.6037	NPC154478
Remote Similarity	0.6034	NPC256288
Remote Similarity	0.6024	NPC138293
Remote Similarity	0.6024	NPC113056
Remote Similarity	0.6023	NPC473615
Remote Similarity	0.6017	NPC12857
Remote Similarity	0.6014	NPC111428
Remote Similarity	0.6	NPC2933
Remote Similarity	0.6	NPC53044
Remote Similarity	0.6	NPC473573
Remote Similarity	0.5989	NPC229484
Remote Similarity	0.5988	NPC14849
Remote Similarity	0.5983	NPC271642
Remote Similarity	0.5975	NPC13470
Remote Similarity	0.5973	NPC179224
Remote Similarity	0.5971	NPC476048
Remote Similarity	0.597	NPC474695
Remote Similarity	0.5966	NPC259626
Remote Similarity	0.5966	NPC307396
Remote Similarity	0.5963	NPC243756
Remote Similarity	0.5963	NPC154602
Remote Similarity	0.5959	NPC222466
Remote Similarity	0.5955	NPC292675
Remote Similarity	0.5946	NPC145754
Remote Similarity	0.5944	NPC291962
Remote Similarity	0.5944	NPC177684
Remote Similarity	0.5938	NPC71140
Remote Similarity	0.5918	NPC101719
Remote Similarity	0.5915	NPC313449
Remote Similarity	0.5909	NPC132636
Remote Similarity	0.5909	NPC77992
Remote Similarity	0.5906	NPC285622
Remote Similarity	0.5903	NPC258531
Remote Similarity	0.5903	NPC476990
Remote Similarity	0.5903	NPC316582
Remote Similarity	0.5903	NPC161956
Remote Similarity	0.5903	NPC279385
Remote Similarity	0.5903	NPC326232
Remote Similarity	0.5903	NPC112373
Remote Similarity	0.5903	NPC179605
Remote Similarity	0.5903	NPC302169
Remote Similarity	0.5903	NPC200964
Remote Similarity	0.5902	NPC474088
Remote Similarity	0.5897	NPC98976
Remote Similarity	0.5894	NPC32858
Remote Similarity	0.5894	NPC194857
Remote Similarity	0.5891	NPC108339
Remote Similarity	0.5887	NPC101139
Remote Similarity	0.5878	NPC322433
Remote Similarity	0.5878	NPC119326
Remote Similarity	0.5874	NPC228515
Remote Similarity	0.5872	NPC328611
Remote Similarity	0.5862	NPC257490
Remote Similarity	0.5862	NPC131450
Remote Similarity	0.5862	NPC202521
Remote Similarity	0.5862	NPC147298
Remote Similarity	0.5862	NPC103292
Remote Similarity	0.5862	NPC182057
Remote Similarity	0.5858	NPC214960
Remote Similarity	0.5858	NPC279527
Remote Similarity	0.5857	NPC35850
Remote Similarity	0.5857	NPC276949
Remote Similarity	0.5854	NPC133162
Remote Similarity	0.585	NPC192533
Remote Similarity	0.5847	NPC139658
Remote Similarity	0.584	NPC53492
Remote Similarity	0.5839	NPC77294
Remote Similarity	0.5828	NPC473002
Remote Similarity	0.5822	NPC252878
Remote Similarity	0.5817	NPC141050
Remote Similarity	0.5814	NPC469330
Remote Similarity	0.5813	NPC470440
Remote Similarity	0.5812	NPC113000
Remote Similarity	0.5812	NPC122327
Remote Similarity	0.5812	NPC112609
Remote Similarity	0.5809	NPC471447
Remote Similarity	0.58	NPC473322
Remote Similarity	0.58	NPC469666
Remote Similarity	0.5793	NPC469903
Remote Similarity	0.5789	NPC207428
Remote Similarity	0.5789	NPC257390
Remote Similarity	0.5783	NPC104345
Remote Similarity	0.5782	NPC175726
Remote Similarity	0.5782	NPC46427
Remote Similarity	0.5782	NPC474082
Remote Similarity	0.5782	NPC6975
Remote Similarity	0.5779	NPC300299
Remote Similarity	0.5772	NPC250476
Remote Similarity	0.5766	NPC20322
Remote Similarity	0.5763	NPC470205
Remote Similarity	0.5754	NPC17273
Remote Similarity	0.5754	NPC141612
Remote Similarity	0.5754	NPC135601
Remote Similarity	0.5749	NPC473003
Remote Similarity	0.5749	NPC471122
Remote Similarity	0.5746	NPC128582
Remote Similarity	0.574	NPC189116
Remote Similarity	0.5738	NPC231986
Remote Similarity	0.5735	NPC476198
Remote Similarity	0.5734	NPC313673
Remote Similarity	0.5732	NPC122106
Remote Similarity	0.5732	NPC285381
Remote Similarity	0.5731	NPC63047
Remote Similarity	0.5731	NPC475248
Remote Similarity	0.5724	NPC255447
Remote Similarity	0.5724	NPC231382
Remote Similarity	0.5714	NPC313352
Remote Similarity	0.5714	NPC472102
Remote Similarity	0.5714	NPC309531
Remote Similarity	0.5714	NPC75496
Remote Similarity	0.5714	NPC276430
Remote Similarity	0.5706	NPC471124
Remote Similarity	0.5696	NPC470301
Remote Similarity	0.5696	NPC468984
Remote Similarity	0.5696	NPC2823
Remote Similarity	0.5695	NPC313722
Remote Similarity	0.5694	NPC192209
Remote Similarity	0.5692	NPC291070
Remote Similarity	0.5692	NPC246757
Remote Similarity	0.569	NPC248862
Remote Similarity	0.5689	NPC62104
Remote Similarity	0.5689	NPC1390
Remote Similarity	0.5687	NPC314114
Remote Similarity	0.5686	NPC476689
Remote Similarity	0.5686	NPC476685

Drug Structure

NPD2961 OpenBabel08211702562D 37 39 0 0 1 0 0 0 0 0999 V2000 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 10 19 3 0 0 0 0 11 14 1 0 0 0 0 11 23 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 15 20 1 1 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 21 1 0 0 0 0 17 24 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 37 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	339.17
ALogP	-1.5721
MLogP	2.67
XLogP	2.042
HDA	7
HBD	1
Rotatable Bonds	5
TPSA	93.67
RO5 Violation	0