NPASS drugs

Drug Information

Drug ID:	NPD9715
Drug Name:	Tretazicar
Molecular Formula:	C9H8N4O5
Canonical SMILES:	OC(=N)c1cc(N2CC2)c(cc1N(=O)=O)N(=O)=O
Standard InCHI:	InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)
Standard InCHIKey:	WOCXQMCIOTUMJV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9715

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	311
0.1-0.2	4062
0.2-0.3	10456
0.3-0.4	11053
0.4-0.5	3797
0.5-0.6	1171
0.6-0.7	40
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	0.6815	NPC476685
Remote Similarity	0.6815	NPC476687
Remote Similarity	0.6815	NPC476689
Remote Similarity	0.673	NPC184437
Remote Similarity	0.6667	NPC37584
Remote Similarity	0.6667	NPC288445
Remote Similarity	0.6543	NPC159589
Remote Similarity	0.6464	NPC471743
Remote Similarity	0.6457	NPC27904
Remote Similarity	0.6442	NPC475707
Remote Similarity	0.6432	NPC471742
Remote Similarity	0.6402	NPC159722
Remote Similarity	0.6375	NPC226662
Remote Similarity	0.6301	NPC313362
Remote Similarity	0.6292	NPC476118
Remote Similarity	0.6257	NPC254798
Remote Similarity	0.6235	NPC470824
Remote Similarity	0.6171	NPC471132
Remote Similarity	0.6149	NPC476950
Remote Similarity	0.6144	NPC205652
Remote Similarity	0.6144	NPC470550
Remote Similarity	0.6135	NPC314098
Remote Similarity	0.6117	NPC471785
Remote Similarity	0.6111	NPC111492
Remote Similarity	0.6095	NPC43477
Remote Similarity	0.6087	NPC314278
Remote Similarity	0.6071	NPC315224
Remote Similarity	0.6065	NPC147957
Remote Similarity	0.6057	NPC475763
Remote Similarity	0.6056	NPC88970
Remote Similarity	0.6056	NPC85651
Remote Similarity	0.6047	NPC472242
Remote Similarity	0.6044	NPC182131
Remote Similarity	0.6036	NPC472243
Remote Similarity	0.6032	NPC470317
Remote Similarity	0.6024	NPC253476
Remote Similarity	0.6011	NPC94167
Remote Similarity	0.6011	NPC172937
Remote Similarity	0.6011	NPC141353
Remote Similarity	0.6	NPC131718
Remote Similarity	0.5989	NPC471130
Remote Similarity	0.5969	NPC195314
Remote Similarity	0.5957	NPC256268
Remote Similarity	0.5928	NPC313293
Remote Similarity	0.5915	NPC197680
Remote Similarity	0.5915	NPC259098
Remote Similarity	0.5909	NPC318086
Remote Similarity	0.5904	NPC219848
Remote Similarity	0.5893	NPC317872
Remote Similarity	0.5892	NPC126481
Remote Similarity	0.589	NPC250476
Remote Similarity	0.5889	NPC469428
Remote Similarity	0.5879	NPC133470
Remote Similarity	0.5879	NPC191863
Remote Similarity	0.5879	NPC289776
Remote Similarity	0.5879	NPC476231
Remote Similarity	0.5872	NPC472241
Remote Similarity	0.586	NPC292265
Remote Similarity	0.5848	NPC242933
Remote Similarity	0.5847	NPC189116
Remote Similarity	0.5847	NPC328270
Remote Similarity	0.5847	NPC32028
Remote Similarity	0.5847	NPC102423
Remote Similarity	0.5847	NPC159319
Remote Similarity	0.5839	NPC178681
Remote Similarity	0.5838	NPC60553
Remote Similarity	0.5829	NPC259545
Remote Similarity	0.5829	NPC313791
Remote Similarity	0.5829	NPC471294
Remote Similarity	0.5829	NPC264589
Remote Similarity	0.5828	NPC325013
Remote Similarity	0.5812	NPC314394
Remote Similarity	0.5792	NPC315214
Remote Similarity	0.5792	NPC47298
Remote Similarity	0.5789	NPC471741
Remote Similarity	0.5789	NPC232340
Remote Similarity	0.5784	NPC300631
Remote Similarity	0.5781	NPC243058
Remote Similarity	0.5775	NPC158129
Remote Similarity	0.5763	NPC300596
Remote Similarity	0.5763	NPC237649
Remote Similarity	0.5753	NPC44161
Remote Similarity	0.5753	NPC317430
Remote Similarity	0.5751	NPC203635
Remote Similarity	0.575	NPC321869
Remote Similarity	0.5749	NPC231382
Remote Similarity	0.5732	NPC205946
Remote Similarity	0.5731	NPC166667
Remote Similarity	0.5731	NPC287358
Remote Similarity	0.5723	NPC313449
Remote Similarity	0.5723	NPC101372
Remote Similarity	0.5723	NPC306397
Remote Similarity	0.5714	NPC32771
Remote Similarity	0.5714	NPC472103
Remote Similarity	0.5699	NPC48938
Remote Similarity	0.5699	NPC472114
Remote Similarity	0.5699	NPC472115
Remote Similarity	0.5698	NPC40209
Remote Similarity	0.5696	NPC222982
Remote Similarity	0.5692	NPC314573
Remote Similarity	0.5692	NPC90415
Remote Similarity	0.5689	NPC314431
Remote Similarity	0.5689	NPC280807
Remote Similarity	0.5689	NPC472245
Remote Similarity	0.5683	NPC36495
Remote Similarity	0.5683	NPC84508
Remote Similarity	0.568	NPC475288
Remote Similarity	0.5676	NPC313757
Remote Similarity	0.5672	NPC232130
Remote Similarity	0.5669	NPC296163
Remote Similarity	0.5668	NPC313884
Remote Similarity	0.5668	NPC98371
Remote Similarity	0.5667	NPC294620
Remote Similarity	0.5663	NPC46580
Remote Similarity	0.565	NPC259678
Remote Similarity	0.5648	NPC288305
Remote Similarity	0.5646	NPC85273
Remote Similarity	0.5645	NPC471178
Remote Similarity	0.5632	NPC95898
Remote Similarity	0.5629	NPC212125
Remote Similarity	0.5625	NPC72980
Remote Similarity	0.5625	NPC184225
Remote Similarity	0.5619	NPC133306
Remote Similarity	0.5618	NPC161292
Remote Similarity	0.5617	NPC150323
Remote Similarity	0.5614	NPC173295
Remote Similarity	0.5613	NPC250835
Remote Similarity	0.5612	NPC476250
Remote Similarity	0.5608	NPC318183
Remote Similarity	0.5602	NPC134586

Drug Structure

External Identifiers

TTD	DNC003347
DrugBank	DB04253
ChEMBL	CHEMBL23330
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	89105
ChEBI
CAS Number	21919-05-1

Drug Properties

Molecular Weight	252.05
ALogP	1.275
MLogP	1.46
XLogP	1.602
HDA	3
HBD	2
Rotatable Bonds	7
TPSA	133.37
RO5 Violation	0