NPASS drugs

Drug Information

Drug ID:	NPD3490
Drug Name:	JTV-506
Molecular Formula:	C19H22N4O5
Canonical SMILES:	COCC1(COC)Oc2ccc(cc2[C@H]([C@@H]1O)N=c1ccc(=O)n([nH]1)C)C#N
Standard InCHI:	InChI=1S/C19H22N4O5/c1-23-16(24)7-6-15(22-23)21-17-13-8-12(9-20)4-5-14(13)28-19(10-26-2,11-27-3)18(17)25/h4-8,17-18,25H,10-11H2,1-3H3,(H,21,22)/t17-,18+/m1/s1
Standard InCHIKey:	FMCCXEOPBHXPAO-MSOLQXFVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3490

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	185
0.1-0.2	1041
0.2-0.3	4036
0.3-0.4	8956
0.4-0.5	4851
0.5-0.6	10815
0.6-0.7	1005
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	0.7105	NPC474902
Remote Similarity	0.6821	NPC307123
Remote Similarity	0.6821	NPC247018
Remote Similarity	0.6821	NPC97870
Remote Similarity	0.6784	NPC473993
Remote Similarity	0.6772	NPC469479
Remote Similarity	0.675	NPC283207
Remote Similarity	0.674	NPC313414
Remote Similarity	0.6735	NPC314025
Remote Similarity	0.6704	NPC204546
Remote Similarity	0.6704	NPC312881
Remote Similarity	0.6701	NPC314213
Remote Similarity	0.6701	NPC314656
Remote Similarity	0.6685	NPC153818
Remote Similarity	0.6685	NPC232246
Remote Similarity	0.6667	NPC315913
Remote Similarity	0.6667	NPC195357
Remote Similarity	0.6667	NPC22014
Remote Similarity	0.6667	NPC152771
Remote Similarity	0.6667	NPC287286
Remote Similarity	0.6651	NPC14390
Remote Similarity	0.6648	NPC189724
Remote Similarity	0.6648	NPC83289
Remote Similarity	0.6648	NPC212850
Remote Similarity	0.6648	NPC279573
Remote Similarity	0.6633	NPC315542
Remote Similarity	0.6631	NPC212699
Remote Similarity	0.6631	NPC207675
Remote Similarity	0.663	NPC471032
Remote Similarity	0.663	NPC178466
Remote Similarity	0.663	NPC470935
Remote Similarity	0.663	NPC63628
Remote Similarity	0.6629	NPC78746
Remote Similarity	0.6629	NPC188380
Remote Similarity	0.6629	NPC224543
Remote Similarity	0.6615	NPC469505
Remote Similarity	0.6612	NPC245974
Remote Similarity	0.6593	NPC247298
Remote Similarity	0.6593	NPC136951
Remote Similarity	0.6593	NPC161155
Remote Similarity	0.6593	NPC97004
Remote Similarity	0.6592	NPC212124
Remote Similarity	0.6592	NPC225106
Remote Similarity	0.6592	NPC281014
Remote Similarity	0.6592	NPC155963
Remote Similarity	0.6592	NPC184861
Remote Similarity	0.6592	NPC294456
Remote Similarity	0.6582	NPC474919
Remote Similarity	0.6576	NPC115144
Remote Similarity	0.6576	NPC277857
Remote Similarity	0.6573	NPC472525
Remote Similarity	0.657	NPC136112
Remote Similarity	0.657	NPC320242
Remote Similarity	0.657	NPC141739
Remote Similarity	0.6557	NPC97282
Remote Similarity	0.6556	NPC211110
Remote Similarity	0.6556	NPC151946
Remote Similarity	0.6552	NPC283079
Remote Similarity	0.6543	NPC56635
Remote Similarity	0.6536	NPC38099
Remote Similarity	0.6536	NPC26954
Remote Similarity	0.6534	NPC470392
Remote Similarity	0.6533	NPC32154
Remote Similarity	0.6531	NPC168153
Remote Similarity	0.6526	NPC156348
Remote Similarity	0.6522	NPC132771
Remote Similarity	0.6522	NPC469701
Remote Similarity	0.6522	NPC85624
Remote Similarity	0.6517	NPC62366
Remote Similarity	0.6517	NPC180716
Remote Similarity	0.6517	NPC213173
Remote Similarity	0.6517	NPC224475
Remote Similarity	0.6515	NPC241704
Remote Similarity	0.6513	NPC474881
Remote Similarity	0.651	NPC254700
Remote Similarity	0.6509	NPC257266
Remote Similarity	0.6507	NPC214368
Remote Similarity	0.6505	NPC182119
Remote Similarity	0.65	NPC36434
Remote Similarity	0.6495	NPC90984
Remote Similarity	0.6492	NPC57105
Remote Similarity	0.6489	NPC275027
Remote Similarity	0.6479	NPC257728
Remote Similarity	0.6476	NPC311357
Remote Similarity	0.6474	NPC37205
Remote Similarity	0.6474	NPC160931
Remote Similarity	0.6464	NPC477838
Remote Similarity	0.6464	NPC298821
Remote Similarity	0.6464	NPC477837
Remote Similarity	0.6461	NPC207002
Remote Similarity	0.6461	NPC167111
Remote Similarity	0.6461	NPC471910
Remote Similarity	0.6461	NPC318400
Remote Similarity	0.6461	NPC296624
Remote Similarity	0.6461	NPC133956
Remote Similarity	0.6459	NPC242728
Remote Similarity	0.6455	NPC140915
Remote Similarity	0.6455	NPC10221
Remote Similarity	0.6455	NPC10875
Remote Similarity	0.6455	NPC305700
Remote Similarity	0.6455	NPC187028
Remote Similarity	0.6455	NPC10730
Remote Similarity	0.6455	NPC2295
Remote Similarity	0.6455	NPC197741
Remote Similarity	0.6455	NPC477564
Remote Similarity	0.6455	NPC18249
Remote Similarity	0.6452	NPC471764
Remote Similarity	0.6452	NPC296377
Remote Similarity	0.6452	NPC87950
Remote Similarity	0.6449	NPC153365
Remote Similarity	0.6444	NPC312770
Remote Similarity	0.6444	NPC160607
Remote Similarity	0.6444	NPC14600
Remote Similarity	0.6444	NPC318591
Remote Similarity	0.6444	NPC204848
Remote Similarity	0.6444	NPC231163
Remote Similarity	0.6444	NPC41473
Remote Similarity	0.6443	NPC470936
Remote Similarity	0.6441	NPC274732
Remote Similarity	0.6441	NPC471953
Remote Similarity	0.644	NPC231862
Remote Similarity	0.6439	NPC475754
Remote Similarity	0.6436	NPC256689
Remote Similarity	0.6436	NPC123011
Remote Similarity	0.6432	NPC283999
Remote Similarity	0.6429	NPC195814
Remote Similarity	0.6429	NPC123761
Remote Similarity	0.6425	NPC319859
Remote Similarity	0.6425	NPC47163
Remote Similarity	0.6425	NPC287182
Remote Similarity	0.6425	NPC50896
Remote Similarity	0.6425	NPC198381
Remote Similarity	0.6425	NPC260265
Remote Similarity	0.6425	NPC267412
Remote Similarity	0.6425	NPC326600
Remote Similarity	0.6425	NPC84894
Remote Similarity	0.6425	NPC164269
Remote Similarity	0.6425	NPC166672
Remote Similarity	0.6425	NPC127888
Remote Similarity	0.6425	NPC100986
Remote Similarity	0.6425	NPC18804
Remote Similarity	0.6425	NPC195343
Remote Similarity	0.6425	NPC204353
Remote Similarity	0.6425	NPC74655
Remote Similarity	0.6417	NPC139699
Remote Similarity	0.6417	NPC114659
Remote Similarity	0.6417	NPC169510
Remote Similarity	0.6416	NPC62101
Remote Similarity	0.6416	NPC95733
Remote Similarity	0.6412	NPC263835
Remote Similarity	0.641	NPC471568
Remote Similarity	0.641	NPC195392
Remote Similarity	0.641	NPC473693
Remote Similarity	0.641	NPC68328
Remote Similarity	0.641	NPC196091
Remote Similarity	0.6409	NPC231572
Remote Similarity	0.6408	NPC314083
Remote Similarity	0.6402	NPC473778
Remote Similarity	0.6402	NPC270811
Remote Similarity	0.6402	NPC471073
Remote Similarity	0.6398	NPC476743
Remote Similarity	0.6396	NPC474953
Remote Similarity	0.6395	NPC471314
Remote Similarity	0.6395	NPC471315
Remote Similarity	0.6394	NPC234318
Remote Similarity	0.6389	NPC471625
Remote Similarity	0.6389	NPC281241
Remote Similarity	0.6389	NPC33986
Remote Similarity	0.6389	NPC86892
Remote Similarity	0.6389	NPC471909
Remote Similarity	0.6389	NPC472424
Remote Similarity	0.6386	NPC138083
Remote Similarity	0.6383	NPC476742
Remote Similarity	0.6382	NPC316161
Remote Similarity	0.6378	NPC471824
Remote Similarity	0.6377	NPC85381
Remote Similarity	0.6373	NPC158900
Remote Similarity	0.6369	NPC31849
Remote Similarity	0.6369	NPC218530
Remote Similarity	0.6364	NPC476744
Remote Similarity	0.6364	NPC231371
Remote Similarity	0.6359	NPC2770
Remote Similarity	0.6359	NPC39103
Remote Similarity	0.6359	NPC318805
Remote Similarity	0.6359	NPC186617
Remote Similarity	0.6359	NPC41122
Remote Similarity	0.6359	NPC184053
Remote Similarity	0.6355	NPC276120
Remote Similarity	0.6354	NPC471316
Remote Similarity	0.6354	NPC177281
Remote Similarity	0.6354	NPC55615
Remote Similarity	0.6354	NPC471630
Remote Similarity	0.6354	NPC160727
Remote Similarity	0.6354	NPC128529
Remote Similarity	0.6354	NPC149320
Remote Similarity	0.6354	NPC476455
Remote Similarity	0.6354	NPC283019
Remote Similarity	0.6349	NPC476741
Remote Similarity	0.6348	NPC130595
Remote Similarity	0.6348	NPC93882

Drug Structure

NPD3490 OpenBabel08211703112D 30 32 0 0 1 0 0 0 0 0999 V2000 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6962 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 2.5981 -1.5000 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 5.6962 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 4.3301 -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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -0.8660 0.0000 O 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 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 20 3 0 0 0 0 10 19 1 0 0 0 0 10 26 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 28 1 0 0 0 0 15 21 2 3 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 16 24 2 0 0 0 0 17 18 1 0 0 0 0 17 21 1 1 0 0 0 18 19 1 0 0 0 0 18 25 1 6 0 0 0 19 28 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008831
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	386.16
ALogP	-1.9126
MLogP	2.56
XLogP	0.111
HDA	8
HBD	2
Rotatable Bonds	9
TPSA	116.41
RO5 Violation	0