NPASS drugs

Drug Information

Drug ID:	NPD1039
Drug Name:	VZ-564
Molecular Formula:	C13H16N2O3
Canonical SMILES:	COc1ccc2c(c1)CCC(=C2)CN(C(=N)O)O
Standard InCHI:	InChI=1S/C13H16N2O3/c1-18-12-5-4-10-6-9(2-3-11(10)7-12)8-15(17)13(14)16/h4-7,17H,2-3,8H2,1H3,(H2,14,16)
Standard InCHIKey:	CTGJXUUSOOOTRZ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1039

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	122
0.1-0.2	1129
0.2-0.3	3843
0.3-0.4	9115
0.4-0.5	4424
0.5-0.6	9248
0.6-0.7	2852
0.7-0.8	155
0.8-0.85	2
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	0.8074	NPC471306
Intermediate Similarity	0.8074	NPC471321
Intermediate Similarity	0.7939	NPC321133
Intermediate Similarity	0.7836	NPC217277
Intermediate Similarity	0.763	NPC298486
Intermediate Similarity	0.763	NPC471314
Intermediate Similarity	0.763	NPC471315
Intermediate Similarity	0.7606	NPC237227
Intermediate Similarity	0.7537	NPC471308
Intermediate Similarity	0.7537	NPC17388
Intermediate Similarity	0.7537	NPC289330
Intermediate Similarity	0.7537	NPC160120
Intermediate Similarity	0.7537	NPC53596
Intermediate Similarity	0.75	NPC160193
Intermediate Similarity	0.7465	NPC160692
Intermediate Similarity	0.7465	NPC325568
Intermediate Similarity	0.7463	NPC43275
Intermediate Similarity	0.746	NPC42383
Intermediate Similarity	0.7448	NPC210086
Intermediate Similarity	0.7444	NPC120075
Intermediate Similarity	0.7422	NPC75440
Intermediate Similarity	0.7422	NPC97811
Intermediate Similarity	0.741	NPC301713
Intermediate Similarity	0.7385	NPC166837
Intermediate Similarity	0.7385	NPC21890
Intermediate Similarity	0.7385	NPC470723
Intermediate Similarity	0.7381	NPC241224
Intermediate Similarity	0.7379	NPC253429
Intermediate Similarity	0.7368	NPC13397
Intermediate Similarity	0.7324	NPC476570
Intermediate Similarity	0.7319	NPC140359
Intermediate Similarity	0.7319	NPC13020
Intermediate Similarity	0.731	NPC301050
Intermediate Similarity	0.731	NPC131204
Intermediate Similarity	0.7303	NPC60538
Intermediate Similarity	0.7303	NPC207824
Intermediate Similarity	0.7287	NPC309982
Intermediate Similarity	0.7287	NPC146530
Intermediate Similarity	0.7279	NPC314682
Intermediate Similarity	0.7279	NPC263835
Intermediate Similarity	0.7279	NPC103916
Intermediate Similarity	0.7273	NPC118419
Intermediate Similarity	0.7273	NPC26524
Intermediate Similarity	0.7267	NPC185838
Intermediate Similarity	0.726	NPC193528
Intermediate Similarity	0.7246	NPC152946
Intermediate Similarity	0.7246	NPC30462
Intermediate Similarity	0.7241	NPC475828
Intermediate Similarity	0.7239	NPC312105
Intermediate Similarity	0.7234	NPC251571
Intermediate Similarity	0.7234	NPC153990
Intermediate Similarity	0.7234	NPC172403
Intermediate Similarity	0.723	NPC323204
Intermediate Similarity	0.723	NPC188163
Intermediate Similarity	0.723	NPC328750
Intermediate Similarity	0.723	NPC213206
Intermediate Similarity	0.723	NPC474915
Intermediate Similarity	0.723	NPC470925
Intermediate Similarity	0.7226	NPC129176
Intermediate Similarity	0.7222	NPC300166
Intermediate Similarity	0.7209	NPC186469
Intermediate Similarity	0.7208	NPC76213
Intermediate Similarity	0.7208	NPC277669
Intermediate Similarity	0.7203	NPC114102
Intermediate Similarity	0.72	NPC294249
Intermediate Similarity	0.7194	NPC211218
Intermediate Similarity	0.7194	NPC328267
Intermediate Similarity	0.7192	NPC167944
Intermediate Similarity	0.7192	NPC42793
Intermediate Similarity	0.7192	NPC231884
Intermediate Similarity	0.7185	NPC323948
Intermediate Similarity	0.7183	NPC155838
Intermediate Similarity	0.7172	NPC218530
Intermediate Similarity	0.7171	NPC191376
Intermediate Similarity	0.7171	NPC179825
Intermediate Similarity	0.7171	NPC476151
Intermediate Similarity	0.7171	NPC321505
Intermediate Similarity	0.7165	NPC24327
Intermediate Similarity	0.7165	NPC12870
Intermediate Similarity	0.7164	NPC303370
Intermediate Similarity	0.7163	NPC218323
Intermediate Similarity	0.7154	NPC201959
Intermediate Similarity	0.7153	NPC214869
Intermediate Similarity	0.7153	NPC93882
Intermediate Similarity	0.7153	NPC130595
Intermediate Similarity	0.7152	NPC130926
Intermediate Similarity	0.7143	NPC231163
Intermediate Similarity	0.7143	NPC95733
Intermediate Similarity	0.7143	NPC318591
Intermediate Similarity	0.7143	NPC274026
Intermediate Similarity	0.7143	NPC62101
Intermediate Similarity	0.7133	NPC195749
Intermediate Similarity	0.7133	NPC35961
Intermediate Similarity	0.7133	NPC262641
Intermediate Similarity	0.7133	NPC52029
Intermediate Similarity	0.7132	NPC113457
Intermediate Similarity	0.7124	NPC135538
Intermediate Similarity	0.7124	NPC428
Intermediate Similarity	0.7124	NPC476571
Intermediate Similarity	0.7124	NPC24233
Intermediate Similarity	0.7124	NPC246587
Intermediate Similarity	0.7124	NPC147390
Intermediate Similarity	0.7123	NPC11147
Intermediate Similarity	0.712	NPC470161
Intermediate Similarity	0.7115	NPC2295
Intermediate Similarity	0.7115	NPC477564
Intermediate Similarity	0.7113	NPC186898
Intermediate Similarity	0.7111	NPC33900
Intermediate Similarity	0.7109	NPC474603
Intermediate Similarity	0.7109	NPC12987
Intermediate Similarity	0.7103	NPC313737
Intermediate Similarity	0.7103	NPC6854
Intermediate Similarity	0.7103	NPC285078
Intermediate Similarity	0.7095	NPC231572
Intermediate Similarity	0.7092	NPC4286
Intermediate Similarity	0.7092	NPC9067
Intermediate Similarity	0.7092	NPC29477
Intermediate Similarity	0.7092	NPC320242
Intermediate Similarity	0.7092	NPC76119
Intermediate Similarity	0.7089	NPC79328
Intermediate Similarity	0.7078	NPC477565
Intermediate Similarity	0.7078	NPC44869
Intermediate Similarity	0.7078	NPC103379
Intermediate Similarity	0.7075	NPC7018
Intermediate Similarity	0.7063	NPC147247
Intermediate Similarity	0.7063	NPC100870
Intermediate Similarity	0.7063	NPC246974
Intermediate Similarity	0.7059	NPC95075
Intermediate Similarity	0.7059	NPC253883
Intermediate Similarity	0.7059	NPC25648
Intermediate Similarity	0.7059	NPC144863
Intermediate Similarity	0.7059	NPC90844
Intermediate Similarity	0.7051	NPC133011
Intermediate Similarity	0.7051	NPC26601
Intermediate Similarity	0.7051	NPC82285
Intermediate Similarity	0.705	NPC211992
Intermediate Similarity	0.7045	NPC137685
Intermediate Similarity	0.7045	NPC475852
Intermediate Similarity	0.7039	NPC5462
Intermediate Similarity	0.7039	NPC145304
Intermediate Similarity	0.7037	NPC283169
Intermediate Similarity	0.7037	NPC47194
Intermediate Similarity	0.7034	NPC307123
Intermediate Similarity	0.7034	NPC247018
Intermediate Similarity	0.7034	NPC97870
Intermediate Similarity	0.7029	NPC41801
Intermediate Similarity	0.7021	NPC105513
Intermediate Similarity	0.702	NPC136860
Intermediate Similarity	0.702	NPC128019
Intermediate Similarity	0.702	NPC476567
Intermediate Similarity	0.7015	NPC141003
Intermediate Similarity	0.7015	NPC165106
Intermediate Similarity	0.7015	NPC35344
Intermediate Similarity	0.7007	NPC474040
Intermediate Similarity	0.7007	NPC63010
Intermediate Similarity	0.7006	NPC292003
Intermediate Similarity	0.7	NPC30416
Remote Similarity	0.6993	NPC191302
Remote Similarity	0.6993	NPC8305
Remote Similarity	0.6993	NPC268763
Remote Similarity	0.6993	NPC66177
Remote Similarity	0.6993	NPC99798
Remote Similarity	0.6993	NPC157740
Remote Similarity	0.6992	NPC275627
Remote Similarity	0.6992	NPC321956
Remote Similarity	0.6987	NPC52475
Remote Similarity	0.6985	NPC258992
Remote Similarity	0.6985	NPC141090
Remote Similarity	0.6978	NPC102639
Remote Similarity	0.6978	NPC183262
Remote Similarity	0.6977	NPC108875
Remote Similarity	0.6977	NPC38079
Remote Similarity	0.6977	NPC292792
Remote Similarity	0.6972	NPC105031
Remote Similarity	0.6972	NPC29008
Remote Similarity	0.6972	NPC228771
Remote Similarity	0.6972	NPC470726
Remote Similarity	0.6972	NPC266705
Remote Similarity	0.697	NPC474272
Remote Similarity	0.6968	NPC219162
Remote Similarity	0.6968	NPC92541
Remote Similarity	0.6966	NPC255550
Remote Similarity	0.6966	NPC329595
Remote Similarity	0.6966	NPC308885
Remote Similarity	0.6966	NPC326599
Remote Similarity	0.6963	NPC470837
Remote Similarity	0.6957	NPC256369
Remote Similarity	0.6957	NPC247251
Remote Similarity	0.6957	NPC310338
Remote Similarity	0.6957	NPC281298
Remote Similarity	0.6948	NPC51957
Remote Similarity	0.6948	NPC210437
Remote Similarity	0.6948	NPC476144
Remote Similarity	0.6948	NPC106295
Remote Similarity	0.6948	NPC16107
Remote Similarity	0.6947	NPC233320
Remote Similarity	0.6943	NPC114124
Remote Similarity	0.6943	NPC18614
Remote Similarity	0.6943	NPC470924
Remote Similarity	0.6943	NPC37272

Drug Structure

NPD1039 OpenBabel08201723592D 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 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 -0.8660 -1.5000 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 -0.8660 0.5000 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 1.7321 -1.0000 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 0.0000 -0.0000 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 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 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 5.1962 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 10 2 0 0 0 0 5 12 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013802
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	248.12
ALogP	-0.178
MLogP	2.34
XLogP	1.838
HDA	2
HBD	3
Rotatable Bonds	7
TPSA	76.78
RO5 Violation	0