NPASS drugs

Drug Information

Drug ID:	NPD1019
Drug Name:	NCX-4215
Molecular Formula:	C13H15NO7
Canonical SMILES:	CC(=O)Oc1ccccc1C(=O)OCCCCON(=O)=O
Standard InCHI:	InChI=1S/C13H15NO7/c1-10(15)21-12-7-3-2-6-11(12)13(16)19-8-4-5-9-20-14(17)18/h2-3,6-7H,4-5,8-9H2,1H3
Standard InCHIKey:	YIIBICVDALWFPD-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1019

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	197
0.1-0.2	1283
0.2-0.3	3639
0.3-0.4	7708
0.4-0.5	5131
0.5-0.6	4270
0.6-0.7	6469
0.7-0.8	2133
0.8-0.85	53
0.85-0.9	4
0.9-0.95	3
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
High Similarity	0.9412	NPC230951
High Similarity	0.916	NPC217423
High Similarity	0.9024	NPC311219
High Similarity	0.8992	NPC188907
High Similarity	0.8689	NPC45104
High Similarity	0.8661	NPC4164
High Similarity	0.8512	NPC53953
Intermediate Similarity	0.8468	NPC94637
Intermediate Similarity	0.84	NPC328459
Intermediate Similarity	0.84	NPC90522
Intermediate Similarity	0.8397	NPC238309
Intermediate Similarity	0.8385	NPC71525
Intermediate Similarity	0.8385	NPC264428
Intermediate Similarity	0.8333	NPC72977
Intermediate Similarity	0.8306	NPC128825
Intermediate Similarity	0.8295	NPC6888
Intermediate Similarity	0.8244	NPC293387
Intermediate Similarity	0.8211	NPC279916
Intermediate Similarity	0.8203	NPC314329
Intermediate Similarity	0.8201	NPC470856
Intermediate Similarity	0.8195	NPC12694
Intermediate Similarity	0.8189	NPC233282
Intermediate Similarity	0.8182	NPC149545
Intermediate Similarity	0.8175	NPC472516
Intermediate Similarity	0.8175	NPC32298
Intermediate Similarity	0.8162	NPC66705
Intermediate Similarity	0.816	NPC470860
Intermediate Similarity	0.8154	NPC470162
Intermediate Similarity	0.8154	NPC470163
Intermediate Similarity	0.8129	NPC136095
Intermediate Similarity	0.812	NPC473019
Intermediate Similarity	0.812	NPC66246
Intermediate Similarity	0.812	NPC170546
Intermediate Similarity	0.8116	NPC253616
Intermediate Similarity	0.811	NPC54243
Intermediate Similarity	0.811	NPC35744
Intermediate Similarity	0.8092	NPC224657
Intermediate Similarity	0.806	NPC473271
Intermediate Similarity	0.806	NPC282230
Intermediate Similarity	0.806	NPC42292
Intermediate Similarity	0.806	NPC183348
Intermediate Similarity	0.806	NPC307732
Intermediate Similarity	0.8058	NPC36414
Intermediate Similarity	0.8047	NPC474874
Intermediate Similarity	0.8047	NPC193193
Intermediate Similarity	0.8047	NPC31314
Intermediate Similarity	0.8043	NPC268081
Intermediate Similarity	0.8031	NPC171023
Intermediate Similarity	0.8031	NPC293424
Intermediate Similarity	0.803	NPC475236
Intermediate Similarity	0.8015	NPC287533
Intermediate Similarity	0.8015	NPC255073
Intermediate Similarity	0.8015	NPC193805
Intermediate Similarity	0.8	NPC69403
Intermediate Similarity	0.8	NPC470977
Intermediate Similarity	0.8	NPC470976
Intermediate Similarity	0.8	NPC15083
Intermediate Similarity	0.8	NPC291189
Intermediate Similarity	0.8	NPC252004
Intermediate Similarity	0.8	NPC196979
Intermediate Similarity	0.7986	NPC103001
Intermediate Similarity	0.7986	NPC332594
Intermediate Similarity	0.797	NPC49852
Intermediate Similarity	0.797	NPC41721
Intermediate Similarity	0.797	NPC298884
Intermediate Similarity	0.797	NPC475496
Intermediate Similarity	0.7969	NPC201284
Intermediate Similarity	0.7969	NPC98748
Intermediate Similarity	0.7955	NPC165556
Intermediate Similarity	0.7955	NPC65041
Intermediate Similarity	0.7955	NPC2771
Intermediate Similarity	0.7953	NPC240664
Intermediate Similarity	0.7941	NPC175159
Intermediate Similarity	0.7941	NPC470160
Intermediate Similarity	0.7939	NPC472888
Intermediate Similarity	0.7939	NPC93730
Intermediate Similarity	0.7937	NPC220540
Intermediate Similarity	0.7926	NPC228184
Intermediate Similarity	0.791	NPC293453
Intermediate Similarity	0.791	NPC473907
Intermediate Similarity	0.7907	NPC470092
Intermediate Similarity	0.7903	NPC233238
Intermediate Similarity	0.7899	NPC125269
Intermediate Similarity	0.7886	NPC259554
Intermediate Similarity	0.7879	NPC107846
Intermediate Similarity	0.7879	NPC221798
Intermediate Similarity	0.7879	NPC4012
Intermediate Similarity	0.7874	NPC33717
Intermediate Similarity	0.7874	NPC128633
Intermediate Similarity	0.7872	NPC472515
Intermediate Similarity	0.7868	NPC472517
Intermediate Similarity	0.7857	NPC87563
Intermediate Similarity	0.7857	NPC233780
Intermediate Similarity	0.7852	NPC473894
Intermediate Similarity	0.7851	NPC128730
Intermediate Similarity	0.7851	NPC139891
Intermediate Similarity	0.7846	NPC163200
Intermediate Similarity	0.7846	NPC322569
Intermediate Similarity	0.7832	NPC476164
Intermediate Similarity	0.7832	NPC476310
Intermediate Similarity	0.7829	NPC298796
Intermediate Similarity	0.7829	NPC281356
Intermediate Similarity	0.7817	NPC474037
Intermediate Similarity	0.781	NPC278556
Intermediate Similarity	0.781	NPC472882
Intermediate Similarity	0.781	NPC284424
Intermediate Similarity	0.7803	NPC141252
Intermediate Similarity	0.7803	NPC11799
Intermediate Similarity	0.7794	NPC136340
Intermediate Similarity	0.7793	NPC308799
Intermediate Similarity	0.7787	NPC176971
Intermediate Similarity	0.7787	NPC1065
Intermediate Similarity	0.7786	NPC254741
Intermediate Similarity	0.7778	NPC125887
Intermediate Similarity	0.7778	NPC10302
Intermediate Similarity	0.7778	NPC105381
Intermediate Similarity	0.777	NPC470844
Intermediate Similarity	0.7769	NPC283546
Intermediate Similarity	0.7762	NPC24075
Intermediate Similarity	0.7761	NPC329272
Intermediate Similarity	0.7761	NPC95309
Intermediate Similarity	0.7761	NPC237868
Intermediate Similarity	0.776	NPC57879
Intermediate Similarity	0.776	NPC23332
Intermediate Similarity	0.776	NPC54626
Intermediate Similarity	0.7755	NPC88445
Intermediate Similarity	0.7754	NPC203817
Intermediate Similarity	0.7754	NPC55147
Intermediate Similarity	0.7754	NPC229646
Intermediate Similarity	0.7754	NPC157478
Intermediate Similarity	0.7754	NPC295406
Intermediate Similarity	0.7754	NPC289572
Intermediate Similarity	0.7754	NPC101294
Intermediate Similarity	0.7754	NPC200422
Intermediate Similarity	0.7754	NPC473655
Intermediate Similarity	0.7752	NPC265547
Intermediate Similarity	0.7752	NPC152306
Intermediate Similarity	0.7752	NPC152159
Intermediate Similarity	0.7752	NPC206007
Intermediate Similarity	0.7744	NPC91475
Intermediate Similarity	0.7744	NPC89630
Intermediate Similarity	0.7744	NPC265910
Intermediate Similarity	0.7744	NPC145134
Intermediate Similarity	0.7744	NPC56332
Intermediate Similarity	0.774	NPC74539
Intermediate Similarity	0.774	NPC304443
Intermediate Similarity	0.774	NPC113428
Intermediate Similarity	0.774	NPC61284
Intermediate Similarity	0.7737	NPC324488
Intermediate Similarity	0.7734	NPC316062
Intermediate Similarity	0.773	NPC38153
Intermediate Similarity	0.773	NPC287068
Intermediate Similarity	0.773	NPC188879
Intermediate Similarity	0.7724	NPC171656
Intermediate Similarity	0.7724	NPC157473
Intermediate Similarity	0.7724	NPC151530
Intermediate Similarity	0.7721	NPC211120
Intermediate Similarity	0.7721	NPC187907
Intermediate Similarity	0.7721	NPC8005
Intermediate Similarity	0.7721	NPC78662
Intermediate Similarity	0.7717	NPC292036
Intermediate Similarity	0.7714	NPC223616
Intermediate Similarity	0.7714	NPC99854
Intermediate Similarity	0.7714	NPC160425
Intermediate Similarity	0.771	NPC180006
Intermediate Similarity	0.771	NPC235190
Intermediate Similarity	0.7708	NPC313036
Intermediate Similarity	0.7705	NPC227255
Intermediate Similarity	0.7704	NPC45537
Intermediate Similarity	0.7704	NPC37512
Intermediate Similarity	0.7703	NPC191104
Intermediate Similarity	0.7698	NPC223457
Intermediate Similarity	0.7698	NPC247743
Intermediate Similarity	0.7698	NPC292998
Intermediate Similarity	0.7692	NPC16455
Intermediate Similarity	0.7692	NPC307990
Intermediate Similarity	0.7692	NPC264976
Intermediate Similarity	0.7692	NPC61779
Intermediate Similarity	0.7687	NPC470858
Intermediate Similarity	0.7686	NPC179686
Intermediate Similarity	0.7681	NPC31872
Intermediate Similarity	0.7681	NPC475589
Intermediate Similarity	0.7681	NPC473584
Intermediate Similarity	0.768	NPC141068
Intermediate Similarity	0.768	NPC183648
Intermediate Similarity	0.7676	NPC188947
Intermediate Similarity	0.7676	NPC124269
Intermediate Similarity	0.7676	NPC99333
Intermediate Similarity	0.7676	NPC280284
Intermediate Similarity	0.7669	NPC182646
Intermediate Similarity	0.7661	NPC291837
Intermediate Similarity	0.7661	NPC100551
Intermediate Similarity	0.766	NPC240593
Intermediate Similarity	0.766	NPC121243
Intermediate Similarity	0.766	NPC240147
Intermediate Similarity	0.766	NPC187826
Intermediate Similarity	0.766	NPC471542
Intermediate Similarity	0.766	NPC472883
Intermediate Similarity	0.766	NPC72452
Intermediate Similarity	0.766	NPC135837

Drug Structure

NPD1019 OpenBabel08201723592D 21 21 0 0 0 0 0 0 0 0999 V2000 -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 -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 1.7321 0.0000 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 -0.8660 1.5000 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 -1.7321 -0.0000 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 0.0000 -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 -0.0000 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 11 2 0 0 0 0 7 12 2 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 10 15 2 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 21 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007807
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	297.08
ALogP	-0.7393
MLogP	2.01
XLogP	3.855
HDA	3
HBD	0
Rotatable Bonds	11
TPSA	107.65
RO5 Violation	0