NPASS drugs

Drug Information

Drug ID:	NPD1367
Drug Name:	Etazolate
Molecular Formula:	C14H19N5O2
Canonical SMILES:	CCOC(=O)c1cnc2c(c1NN=C(C)C)cnn2CC
Standard InCHI:	InChI=1S/C14H19N5O2/c1-5-19-13-10(8-16-19)12(18-17-9(3)4)11(7-15-13)14(20)21-6-2/h7-8H,5-6H2,1-4H3,(H,15,18)
Standard InCHIKey:	OPQRBXUBWHDHPQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1367

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	387
0.1-0.2	6965
0.2-0.3	11535
0.3-0.4	8628
0.4-0.5	1855
0.5-0.6	1443
0.6-0.7	76
0.7-0.8	1
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	0.7158	NPC107287
Remote Similarity	0.6947	NPC112741
Remote Similarity	0.69	NPC249614
Remote Similarity	0.6892	NPC62995
Remote Similarity	0.6682	NPC243850
Remote Similarity	0.6615	NPC159630
Remote Similarity	0.6615	NPC230085
Remote Similarity	0.6599	NPC263455
Remote Similarity	0.6573	NPC138370
Remote Similarity	0.6571	NPC282103
Remote Similarity	0.6558	NPC135950
Remote Similarity	0.6514	NPC103361
Remote Similarity	0.6495	NPC167400
Remote Similarity	0.6476	NPC50511
Remote Similarity	0.6473	NPC476419
Remote Similarity	0.6471	NPC103388
Remote Similarity	0.6444	NPC123839
Remote Similarity	0.6402	NPC472289
Remote Similarity	0.6398	NPC116622
Remote Similarity	0.6388	NPC118940
Remote Similarity	0.6382	NPC312860
Remote Similarity	0.6381	NPC317010
Remote Similarity	0.6356	NPC266249
Remote Similarity	0.6314	NPC107160
Remote Similarity	0.6296	NPC469489
Remote Similarity	0.6295	NPC289086
Remote Similarity	0.6291	NPC285923
Remote Similarity	0.628	NPC222174
Remote Similarity	0.625	NPC44354
Remote Similarity	0.622	NPC191310
Remote Similarity	0.6211	NPC116555
Remote Similarity	0.6195	NPC82053
Remote Similarity	0.6186	NPC311282
Remote Similarity	0.6176	NPC113812
Remote Similarity	0.6172	NPC273532
Remote Similarity	0.6154	NPC109922
Remote Similarity	0.6147	NPC282247
Remote Similarity	0.6147	NPC165837
Remote Similarity	0.6143	NPC123395
Remote Similarity	0.6142	NPC74619
Remote Similarity	0.6137	NPC267811
Remote Similarity	0.6129	NPC278434
Remote Similarity	0.6114	NPC317054
Remote Similarity	0.6114	NPC472070
Remote Similarity	0.6102	NPC63109
Remote Similarity	0.6099	NPC474916
Remote Similarity	0.6053	NPC309498
Remote Similarity	0.605	NPC130570
Remote Similarity	0.6043	NPC472752
Remote Similarity	0.6034	NPC323551
Remote Similarity	0.6034	NPC318299
Remote Similarity	0.6034	NPC280473
Remote Similarity	0.603	NPC471323
Remote Similarity	0.6029	NPC209362
Remote Similarity	0.6027	NPC320748
Remote Similarity	0.6027	NPC324245
Remote Similarity	0.6026	NPC177996
Remote Similarity	0.6026	NPC207531
Remote Similarity	0.6026	NPC147983
Remote Similarity	0.6026	NPC36405
Remote Similarity	0.6019	NPC302647
Remote Similarity	0.6017	NPC74360
Remote Similarity	0.6017	NPC309845
Remote Similarity	0.6009	NPC317752
Remote Similarity	0.6009	NPC41724
Remote Similarity	0.6009	NPC51008
Remote Similarity	0.6009	NPC118084
Remote Similarity	0.6009	NPC77061
Remote Similarity	0.6008	NPC477788
Remote Similarity	0.6	NPC476465
Remote Similarity	0.6	NPC470190
Remote Similarity	0.6	NPC467188
Remote Similarity	0.6	NPC83111
Remote Similarity	0.6	NPC63041
Remote Similarity	0.6	NPC477908
Remote Similarity	0.6	NPC474767
Remote Similarity	0.6	NPC206343
Remote Similarity	0.5992	NPC477901
Remote Similarity	0.5991	NPC207851
Remote Similarity	0.5991	NPC57398
Remote Similarity	0.5983	NPC477979
Remote Similarity	0.5983	NPC4421
Remote Similarity	0.5982	NPC106824
Remote Similarity	0.5975	NPC319556
Remote Similarity	0.5975	NPC187145
Remote Similarity	0.5974	NPC472550
Remote Similarity	0.5974	NPC304179
Remote Similarity	0.5974	NPC48042
Remote Similarity	0.5973	NPC79223
Remote Similarity	0.5967	NPC260434
Remote Similarity	0.5967	NPC160666
Remote Similarity	0.5966	NPC476467
Remote Similarity	0.5966	NPC471603
Remote Similarity	0.5958	NPC471615
Remote Similarity	0.5956	NPC67288
Remote Similarity	0.5955	NPC75544
Remote Similarity	0.5953	NPC164340
Remote Similarity	0.5952	NPC41717
Remote Similarity	0.5952	NPC125659
Remote Similarity	0.5952	NPC168702
Remote Similarity	0.5949	NPC472555
Remote Similarity	0.5949	NPC48317
Remote Similarity	0.5949	NPC250178
Remote Similarity	0.5947	NPC328559
Remote Similarity	0.5947	NPC32451
Remote Similarity	0.5946	NPC55493
Remote Similarity	0.5944	NPC295452
Remote Similarity	0.5944	NPC171393
Remote Similarity	0.5941	NPC105811
Remote Similarity	0.5941	NPC235364
Remote Similarity	0.5939	NPC327592
Remote Similarity	0.5939	NPC132539
Remote Similarity	0.5934	NPC473506
Remote Similarity	0.5932	NPC6981
Remote Similarity	0.5931	NPC70406
Remote Similarity	0.5929	NPC51854
Remote Similarity	0.5929	NPC284338
Remote Similarity	0.5926	NPC61011
Remote Similarity	0.5926	NPC115595
Remote Similarity	0.5923	NPC470189
Remote Similarity	0.5923	NPC40919
Remote Similarity	0.5921	NPC472063
Remote Similarity	0.5921	NPC472062
Remote Similarity	0.5921	NPC472069
Remote Similarity	0.5918	NPC29702
Remote Similarity	0.5917	NPC76565
Remote Similarity	0.5917	NPC122436
Remote Similarity	0.5917	NPC250807
Remote Similarity	0.5917	NPC57797
Remote Similarity	0.5915	NPC264674
Remote Similarity	0.5913	NPC317373
Remote Similarity	0.5911	NPC329024
Remote Similarity	0.5911	NPC123906
Remote Similarity	0.5909	NPC228377
Remote Similarity	0.5909	NPC87152
Remote Similarity	0.5909	NPC476110
Remote Similarity	0.5909	NPC477787
Remote Similarity	0.5909	NPC328186
Remote Similarity	0.5909	NPC475600
Remote Similarity	0.5909	NPC475631
Remote Similarity	0.5909	NPC122968
Remote Similarity	0.5907	NPC75600
Remote Similarity	0.5907	NPC473089
Remote Similarity	0.5907	NPC212768
Remote Similarity	0.5907	NPC294579
Remote Similarity	0.5907	NPC158020
Remote Similarity	0.5907	NPC144779
Remote Similarity	0.5907	NPC473115
Remote Similarity	0.5907	NPC6576
Remote Similarity	0.5902	NPC21461
Remote Similarity	0.5897	NPC472553
Remote Similarity	0.5894	NPC327769
Remote Similarity	0.5893	NPC202812
Remote Similarity	0.5892	NPC477900
Remote Similarity	0.5892	NPC475137
Remote Similarity	0.5892	NPC26881
Remote Similarity	0.5892	NPC473850
Remote Similarity	0.5892	NPC475498
Remote Similarity	0.5892	NPC477899
Remote Similarity	0.5891	NPC150447
Remote Similarity	0.589	NPC42678
Remote Similarity	0.589	NPC470306
Remote Similarity	0.589	NPC193361
Remote Similarity	0.589	NPC477909
Remote Similarity	0.589	NPC477907
Remote Similarity	0.589	NPC62844
Remote Similarity	0.5889	NPC9729
Remote Similarity	0.5888	NPC114310
Remote Similarity	0.5887	NPC156044
Remote Similarity	0.5885	NPC471589
Remote Similarity	0.5885	NPC242116
Remote Similarity	0.5885	NPC470486
Remote Similarity	0.5885	NPC475644
Remote Similarity	0.5885	NPC471977
Remote Similarity	0.5885	NPC471190
Remote Similarity	0.5882	NPC84815
Remote Similarity	0.5882	NPC301368
Remote Similarity	0.5875	NPC477911
Remote Similarity	0.5874	NPC120070
Remote Similarity	0.5867	NPC245916
Remote Similarity	0.5867	NPC194967
Remote Similarity	0.5865	NPC475408
Remote Similarity	0.5865	NPC471014
Remote Similarity	0.5865	NPC471016
Remote Similarity	0.5864	NPC160381
Remote Similarity	0.586	NPC84347
Remote Similarity	0.5856	NPC154339
Remote Similarity	0.5853	NPC314281
Remote Similarity	0.5853	NPC40530
Remote Similarity	0.5848	NPC267343
Remote Similarity	0.5847	NPC319128
Remote Similarity	0.5847	NPC228331
Remote Similarity	0.5845	NPC46895
Remote Similarity	0.5845	NPC284559
Remote Similarity	0.5844	NPC146824
Remote Similarity	0.5844	NPC472064
Remote Similarity	0.584	NPC62367
Remote Similarity	0.584	NPC187494
Remote Similarity	0.5837	NPC473689
Remote Similarity	0.5837	NPC316841

Drug Structure

NPD1367 OpenBabel08211700192D 22 23 0 0 0 0 0 0 0 0999 V2000 -1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -4.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -4.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -3.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -2.8090 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 3.5491 -2.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -3.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 9 1 0 0 0 0 5 19 1 0 0 0 0 6 21 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012620
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	3277
ChEBI
CAS Number

Drug Properties

Molecular Weight	289.15
ALogP	0.1213
MLogP	2.23
XLogP	2.329
HDA	7
HBD	1
Rotatable Bonds	10
TPSA	81.4
RO5 Violation	0