NPASS drugs

Drug Information

Drug ID:	NPD1217
Drug Name:
Molecular Formula:	C14H11FN2O4
Canonical SMILES:	Cc1ccccc1C(=O)n1c(=O)c(F)cn(c1=O)C(=O)C
Standard InCHI:	InChI=1S/C14H11FN2O4/c1-8-5-3-4-6-10(8)12(19)17-13(20)11(15)7-16(9(2)18)14(17)21/h3-7H,1-2H3
Standard InCHIKey:	DRXHAKVGNKHFMB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1217

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	126
0.1-0.2	1793
0.2-0.3	7604
0.3-0.4	12065
0.4-0.5	7993
0.5-0.6	1145
0.6-0.7	158
0.7-0.8	5
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	0.8103	NPC55529
Intermediate Similarity	0.7928	NPC256452
Intermediate Similarity	0.7185	NPC179224
Intermediate Similarity	0.7143	NPC79698
Intermediate Similarity	0.7069	NPC71140
Intermediate Similarity	0.7023	NPC27833
Remote Similarity	0.6957	NPC473962
Remote Similarity	0.6957	NPC207428
Remote Similarity	0.6947	NPC291962
Remote Similarity	0.6947	NPC177684
Remote Similarity	0.6894	NPC112373
Remote Similarity	0.6894	NPC161956
Remote Similarity	0.6894	NPC258531
Remote Similarity	0.6884	NPC126458
Remote Similarity	0.6842	NPC305602
Remote Similarity	0.6842	NPC17497
Remote Similarity	0.6842	NPC257490
Remote Similarity	0.6774	NPC473418
Remote Similarity	0.6774	NPC167336
Remote Similarity	0.672	NPC45033
Remote Similarity	0.6719	NPC181390
Remote Similarity	0.6695	NPC473661
Remote Similarity	0.669	NPC471164
Remote Similarity	0.669	NPC300299
Remote Similarity	0.6689	NPC117032
Remote Similarity	0.6667	NPC469560
Remote Similarity	0.6667	NPC329375
Remote Similarity	0.664	NPC143516
Remote Similarity	0.6637	NPC104070
Remote Similarity	0.6594	NPC322433
Remote Similarity	0.6587	NPC130898
Remote Similarity	0.6587	NPC474804
Remote Similarity	0.6587	NPC474973
Remote Similarity	0.6567	NPC226143
Remote Similarity	0.6565	NPC33742
Remote Similarity	0.6544	NPC39818
Remote Similarity	0.6519	NPC279385
Remote Similarity	0.6519	NPC179605
Remote Similarity	0.6508	NPC476198
Remote Similarity	0.6503	NPC266425
Remote Similarity	0.6503	NPC162417
Remote Similarity	0.6503	NPC316104
Remote Similarity	0.65	NPC246757
Remote Similarity	0.65	NPC291070
Remote Similarity	0.65	NPC322040
Remote Similarity	0.65	NPC474974
Remote Similarity	0.6493	NPC220698
Remote Similarity	0.6489	NPC57051
Remote Similarity	0.6484	NPC473676
Remote Similarity	0.6475	NPC472258
Remote Similarity	0.6471	NPC103292
Remote Similarity	0.6467	NPC324445
Remote Similarity	0.6467	NPC246412
Remote Similarity	0.6449	NPC192533
Remote Similarity	0.6429	NPC275467
Remote Similarity	0.6414	NPC471123
Remote Similarity	0.641	NPC43945
Remote Similarity	0.64	NPC313850
Remote Similarity	0.6395	NPC207554
Remote Similarity	0.6383	NPC313722
Remote Similarity	0.637	NPC122553
Remote Similarity	0.6356	NPC157778
Remote Similarity	0.6348	NPC215008
Remote Similarity	0.6348	NPC39600
Remote Similarity	0.6343	NPC14672
Remote Similarity	0.6343	NPC315276
Remote Similarity	0.6343	NPC285926
Remote Similarity	0.6338	NPC187231
Remote Similarity	0.6336	NPC475013
Remote Similarity	0.6328	NPC473498
Remote Similarity	0.6327	NPC83214
Remote Similarity	0.6283	NPC300205
Remote Similarity	0.6279	NPC172170
Remote Similarity	0.6271	NPC53492
Remote Similarity	0.6269	NPC473573
Remote Similarity	0.6266	NPC154478
Remote Similarity	0.6259	NPC254698
Remote Similarity	0.6258	NPC355
Remote Similarity	0.625	NPC173413
Remote Similarity	0.625	NPC40364
Remote Similarity	0.6242	NPC84317
Remote Similarity	0.6242	NPC2823
Remote Similarity	0.6242	NPC471574
Remote Similarity	0.6241	NPC476048
Remote Similarity	0.6241	NPC276949
Remote Similarity	0.6241	NPC35850
Remote Similarity	0.6228	NPC164086
Remote Similarity	0.6222	NPC239357
Remote Similarity	0.6216	NPC98976
Remote Similarity	0.6207	NPC474088
Remote Similarity	0.6202	NPC471447
Remote Similarity	0.6198	NPC133461
Remote Similarity	0.6198	NPC284475
Remote Similarity	0.6198	NPC470926
Remote Similarity	0.6195	NPC2785
Remote Similarity	0.6195	NPC36342
Remote Similarity	0.6195	NPC285470
Remote Similarity	0.6194	NPC246904
Remote Similarity	0.6194	NPC66936
Remote Similarity	0.6186	NPC160339
Remote Similarity	0.6186	NPC307
Remote Similarity	0.6186	NPC258046
Remote Similarity	0.617	NPC470343
Remote Similarity	0.617	NPC472244
Remote Similarity	0.6161	NPC271642
Remote Similarity	0.616	NPC322598
Remote Similarity	0.6154	NPC150863
Remote Similarity	0.6148	NPC59677
Remote Similarity	0.6148	NPC188844
Remote Similarity	0.6148	NPC1682
Remote Similarity	0.6148	NPC155232
Remote Similarity	0.6148	NPC153885
Remote Similarity	0.6133	NPC301760
Remote Similarity	0.6129	NPC473329
Remote Similarity	0.6118	NPC136002
Remote Similarity	0.6116	NPC277277
Remote Similarity	0.6116	NPC19256
Remote Similarity	0.6111	NPC314431
Remote Similarity	0.6111	NPC472245
Remote Similarity	0.6111	NPC75496
Remote Similarity	0.6111	NPC280807
Remote Similarity	0.6106	NPC245966
Remote Similarity	0.6098	NPC289883
Remote Similarity	0.6098	NPC238219
Remote Similarity	0.6094	NPC202613
Remote Similarity	0.609	NPC275410
Remote Similarity	0.6087	NPC190567
Remote Similarity	0.6087	NPC71664
Remote Similarity	0.6084	NPC470548
Remote Similarity	0.6083	NPC267262
Remote Similarity	0.6083	NPC153308
Remote Similarity	0.6074	NPC113099
Remote Similarity	0.6071	NPC268534
Remote Similarity	0.6069	NPC120251
Remote Similarity	0.6068	NPC273758
Remote Similarity	0.6067	NPC130251
Remote Similarity	0.6067	NPC315051
Remote Similarity	0.6061	NPC158854
Remote Similarity	0.6058	NPC470545
Remote Similarity	0.6049	NPC113056
Remote Similarity	0.6049	NPC138293
Remote Similarity	0.6048	NPC260233
Remote Similarity	0.6043	NPC200964
Remote Similarity	0.6042	NPC103605
Remote Similarity	0.6042	NPC81092
Remote Similarity	0.6042	NPC213969
Remote Similarity	0.6042	NPC209389
Remote Similarity	0.6042	NPC165726
Remote Similarity	0.6034	NPC273033
Remote Similarity	0.6034	NPC145053
Remote Similarity	0.6034	NPC12936
Remote Similarity	0.6033	NPC113307
Remote Similarity	0.6033	NPC418308
Remote Similarity	0.6033	NPC325709
Remote Similarity	0.6028	NPC474082
Remote Similarity	0.6028	NPC175726
Remote Similarity	0.6025	NPC73644
Remote Similarity	0.6014	NPC470546
Remote Similarity	0.6013	NPC119669
Remote Similarity	0.6012	NPC14849
Remote Similarity	0.6	NPC69057
Remote Similarity	0.6	NPC194562
Remote Similarity	0.6	NPC222029
Remote Similarity	0.6	NPC238412
Remote Similarity	0.5986	NPC22746
Remote Similarity	0.5985	NPC470544
Remote Similarity	0.5969	NPC471317
Remote Similarity	0.5966	NPC252067
Remote Similarity	0.5959	NPC157311
Remote Similarity	0.5959	NPC316746
Remote Similarity	0.5956	NPC472164
Remote Similarity	0.5952	NPC239185
Remote Similarity	0.5948	NPC308197
Remote Similarity	0.5935	NPC103346
Remote Similarity	0.5932	NPC197581
Remote Similarity	0.5929	NPC302169
Remote Similarity	0.5918	NPC8761
Remote Similarity	0.5918	NPC44805
Remote Similarity	0.5918	NPC325479
Remote Similarity	0.5917	NPC164526
Remote Similarity	0.5913	NPC12857
Remote Similarity	0.5912	NPC295021
Remote Similarity	0.5906	NPC473360
Remote Similarity	0.5906	NPC134882
Remote Similarity	0.5906	NPC75724
Remote Similarity	0.5906	NPC49994
Remote Similarity	0.5903	NPC136453
Remote Similarity	0.5903	NPC250476
Remote Similarity	0.5903	NPC119326
Remote Similarity	0.5897	NPC100039
Remote Similarity	0.5897	NPC73978
Remote Similarity	0.5893	NPC248862
Remote Similarity	0.5893	NPC328611
Remote Similarity	0.5893	NPC469529
Remote Similarity	0.5887	NPC323420
Remote Similarity	0.5887	NPC314192
Remote Similarity	0.5882	NPC131450
Remote Similarity	0.5882	NPC182057
Remote Similarity	0.5882	NPC169016
Remote Similarity	0.5882	NPC147298

Drug Structure

NPD1217 OpenBabel08211700192D 21 22 0 0 0 0 0 0 0 0999 V2000 -2.5981 -1.5000 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 -2.5981 1.5000 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 -1.7321 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 -2.5981 -0.5000 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 -0.0000 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 -0.8660 -0.5000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 F 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 9 16 1 0 0 0 0 9 18 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 17 1 0 0 0 0 13 20 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012140
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	126342
ChEBI
CAS Number

Drug Properties

Molecular Weight	290.07
ALogP	-0.4897
MLogP	2.23
XLogP	2.334
HDA	6
HBD	0
Rotatable Bonds	6
TPSA	74.76
RO5 Violation	0