NPASS drugs

Drug Information

Drug ID:	NPD2754
Drug Name:	UR-8225
Molecular Formula:	C18H14N2O2
Canonical SMILES:	N#Cc1ccc2c(c1)C(=CC(C2=O)(C)C)n1ccccc1=O
Standard InCHI:	InChI=1S/C18H14N2O2/c1-18(2)10-15(20-8-4-3-5-16(20)21)14-9-12(11-19)6-7-13(14)17(18)22/h3-10H,1-2H3
Standard InCHIKey:	PJCGOKFHROWGBX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2754

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	173
0.1-0.2	1451
0.2-0.3	5164
0.3-0.4	12630
0.4-0.5	9702
0.5-0.6	1579
0.6-0.7	182
0.7-0.8	9
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	0.7609	NPC179224
Intermediate Similarity	0.7574	NPC79698
Intermediate Similarity	0.75	NPC473962
Intermediate Similarity	0.7402	NPC55529
Intermediate Similarity	0.7305	NPC126458
Intermediate Similarity	0.7073	NPC256452
Intermediate Similarity	0.7029	NPC257490
Intermediate Similarity	0.7007	NPC177684
Intermediate Similarity	0.7007	NPC291962
Remote Similarity	0.6977	NPC167336
Remote Similarity	0.696	NPC239185
Remote Similarity	0.6957	NPC258531
Remote Similarity	0.6957	NPC112373
Remote Similarity	0.6957	NPC161956
Remote Similarity	0.6905	NPC75724
Remote Similarity	0.6905	NPC134882
Remote Similarity	0.6884	NPC226143
Remote Similarity	0.6863	NPC246412
Remote Similarity	0.6825	NPC265220
Remote Similarity	0.68	NPC315051
Remote Similarity	0.68	NPC260233
Remote Similarity	0.6797	NPC313850
Remote Similarity	0.6797	NPC109514
Remote Similarity	0.6797	NPC476993
Remote Similarity	0.6783	NPC119326
Remote Similarity	0.6774	NPC153885
Remote Similarity	0.6774	NPC155232
Remote Similarity	0.6761	NPC192533
Remote Similarity	0.6748	NPC173413
Remote Similarity	0.6746	NPC185208
Remote Similarity	0.6746	NPC219573
Remote Similarity	0.672	NPC238219
Remote Similarity	0.6715	NPC473573
Remote Similarity	0.6714	NPC27833
Remote Similarity	0.6694	NPC133461
Remote Similarity	0.6645	NPC471164
Remote Similarity	0.6645	NPC301760
Remote Similarity	0.6642	NPC246904
Remote Similarity	0.6641	NPC49994
Remote Similarity	0.664	NPC59677
Remote Similarity	0.664	NPC323420
Remote Similarity	0.662	NPC39818
Remote Similarity	0.6596	NPC179605
Remote Similarity	0.6596	NPC279385
Remote Similarity	0.6591	NPC473418
Remote Similarity	0.6587	NPC289883
Remote Similarity	0.6585	NPC157778
Remote Similarity	0.6579	NPC130251
Remote Similarity	0.6571	NPC220698
Remote Similarity	0.656	NPC284475
Remote Similarity	0.6557	NPC307
Remote Similarity	0.6557	NPC160339
Remote Similarity	0.6554	NPC53044
Remote Similarity	0.6554	NPC207428
Remote Similarity	0.6549	NPC103292
Remote Similarity	0.6533	NPC300299
Remote Similarity	0.6513	NPC469560
Remote Similarity	0.6513	NPC83214
Remote Similarity	0.6508	NPC1682
Remote Similarity	0.6508	NPC188844
Remote Similarity	0.6504	NPC43945
Remote Similarity	0.6483	NPC472244
Remote Similarity	0.6483	NPC470343
Remote Similarity	0.648	NPC277277
Remote Similarity	0.6463	NPC150863
Remote Similarity	0.6444	NPC470252
Remote Similarity	0.6438	NPC322433
Remote Similarity	0.6429	NPC471574
Remote Similarity	0.6419	NPC472245
Remote Similarity	0.6419	NPC280807
Remote Similarity	0.6419	NPC314431
Remote Similarity	0.6406	NPC472880
Remote Similarity	0.6402	NPC315368
Remote Similarity	0.6402	NPC73644
Remote Similarity	0.64	NPC418308
Remote Similarity	0.638	NPC104345
Remote Similarity	0.6376	NPC316746
Remote Similarity	0.6364	NPC207554
Remote Similarity	0.6349	NPC19256
Remote Similarity	0.6345	NPC254698
Remote Similarity	0.6331	NPC57051
Remote Similarity	0.6328	NPC71140
Remote Similarity	0.6328	NPC291070
Remote Similarity	0.6328	NPC246757
Remote Similarity	0.632	NPC267262
Remote Similarity	0.6316	NPC247976
Remote Similarity	0.631	NPC475248
Remote Similarity	0.631	NPC63047
Remote Similarity	0.6306	NPC136002
Remote Similarity	0.6299	NPC153007
Remote Similarity	0.6296	NPC473498
Remote Similarity	0.6288	NPC472879
Remote Similarity	0.6286	NPC33742
Remote Similarity	0.6286	NPC472164
Remote Similarity	0.6276	NPC268534
Remote Similarity	0.6275	NPC471123
Remote Similarity	0.627	NPC298115
Remote Similarity	0.6269	NPC275467
Remote Similarity	0.6265	NPC472117
Remote Similarity	0.6259	NPC470253
Remote Similarity	0.625	NPC162417
Remote Similarity	0.625	NPC172170
Remote Similarity	0.625	NPC214960
Remote Similarity	0.625	NPC316104
Remote Similarity	0.625	NPC279527
Remote Similarity	0.625	NPC266425
Remote Similarity	0.6242	NPC469537
Remote Similarity	0.624	NPC305602
Remote Similarity	0.624	NPC69057
Remote Similarity	0.624	NPC17497
Remote Similarity	0.6235	NPC285381
Remote Similarity	0.6235	NPC122106
Remote Similarity	0.6232	NPC265513
Remote Similarity	0.6226	NPC324445
Remote Similarity	0.6221	NPC475427
Remote Similarity	0.6214	NPC326664
Remote Similarity	0.62	NPC187231
Remote Similarity	0.6194	NPC474866
Remote Similarity	0.6194	NPC471829
Remote Similarity	0.6194	NPC475939
Remote Similarity	0.6194	NPC472691
Remote Similarity	0.619	NPC153308
Remote Similarity	0.6187	NPC181390
Remote Similarity	0.6187	NPC280789
Remote Similarity	0.6183	NPC472258
Remote Similarity	0.6182	NPC113946
Remote Similarity	0.6179	NPC215008
Remote Similarity	0.6176	NPC100767
Remote Similarity	0.6176	NPC45033
Remote Similarity	0.6173	NPC66936
Remote Similarity	0.6173	NPC154602
Remote Similarity	0.6173	NPC243756
Remote Similarity	0.6172	NPC470926
Remote Similarity	0.6168	NPC469741
Remote Similarity	0.6149	NPC242000
Remote Similarity	0.6148	NPC145053
Remote Similarity	0.6145	NPC154478
Remote Similarity	0.6143	NPC143768
Remote Similarity	0.6143	NPC93287
Remote Similarity	0.6139	NPC308197
Remote Similarity	0.6135	NPC117032
Remote Similarity	0.6133	NPC209389
Remote Similarity	0.6131	NPC138293
Remote Similarity	0.6131	NPC113056
Remote Similarity	0.6129	NPC122553
Remote Similarity	0.6125	NPC470579
Remote Similarity	0.6124	NPC473661
Remote Similarity	0.6122	NPC2982
Remote Similarity	0.6121	NPC84317
Remote Similarity	0.6119	NPC239854
Remote Similarity	0.6118	NPC40364
Remote Similarity	0.6115	NPC22082
Remote Similarity	0.6115	NPC186284
Remote Similarity	0.6115	NPC137315
Remote Similarity	0.6105	NPC96901
Remote Similarity	0.6103	NPC172483
Remote Similarity	0.6103	NPC474910
Remote Similarity	0.6103	NPC476198
Remote Similarity	0.6103	NPC474695
Remote Similarity	0.6099	NPC471721
Remote Similarity	0.6095	NPC71132
Remote Similarity	0.6084	NPC469843
Remote Similarity	0.6081	NPC285394
Remote Similarity	0.6071	NPC275410
Remote Similarity	0.6071	NPC293458
Remote Similarity	0.6058	NPC472699
Remote Similarity	0.6058	NPC472700
Remote Similarity	0.6056	NPC215419
Remote Similarity	0.6051	NPC150712
Remote Similarity	0.6051	NPC472243
Remote Similarity	0.6048	NPC104070
Remote Similarity	0.6047	NPC103346
Remote Similarity	0.6043	NPC158854
Remote Similarity	0.604	NPC474926
Remote Similarity	0.6038	NPC478040
Remote Similarity	0.6032	NPC164526
Remote Similarity	0.6029	NPC329282
Remote Similarity	0.6026	NPC116057
Remote Similarity	0.6025	NPC473541
Remote Similarity	0.6025	NPC478039
Remote Similarity	0.6024	NPC29285
Remote Similarity	0.6023	NPC286994
Remote Similarity	0.6014	NPC472696
Remote Similarity	0.6014	NPC472695
Remote Similarity	0.6014	NPC472683
Remote Similarity	0.6014	NPC472701
Remote Similarity	0.6013	NPC2823
Remote Similarity	0.6012	NPC144691
Remote Similarity	0.6012	NPC473329
Remote Similarity	0.6	NPC295021
Remote Similarity	0.6	NPC228515
Remote Similarity	0.5988	NPC2672
Remote Similarity	0.5988	NPC123241
Remote Similarity	0.5988	NPC222029
Remote Similarity	0.5987	NPC194562
Remote Similarity	0.5986	NPC35850
Remote Similarity	0.5986	NPC314192
Remote Similarity	0.5986	NPC67377
Remote Similarity	0.5986	NPC276949
Remote Similarity	0.5984	NPC300205

Drug Structure

NPD2754 OpenBabel08211702552D 22 24 0 0 0 0 0 0 0 0999 V2000 -0.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 0.3827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 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 -1.7321 -3.0000 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 1.7321 -3.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 -0.0000 -2.0000 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 2.5981 -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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 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 18 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 8 2 0 0 0 0 5 16 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 20 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 19 3 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 17 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003751
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.11
ALogP	0.3792
MLogP	3
XLogP	2.199
HDA	4
HBD	0
Rotatable Bonds	3
TPSA	61.17
RO5 Violation	0