NPASS drugs

Drug Information

Drug ID:	NPD6479
Drug Name:	BAY-Y-5959
Molecular Formula:	C26H24N4O2
Canonical SMILES:	N#CC1=C(C)NC(=C([C@@H]1c1cccc2c1cc(cn2)c1ccccc1)C(=O)OC(C)C)N
Standard InCHI:	InChI=1S/C26H24N4O2/c1-15(2)32-26(31)24-23(21(13-27)16(3)30-25(24)28)19-10-7-11-22-20(19)12-18(14-29-22)17-8-5-4-6-9-17/h4-12,14-15,23,30H,28H2,1-3H3/t23-/m1/s1
Standard InCHIKey:	PHJVBZVDUNTGNR-HSZRJFAPSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6479

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	243
0.1-0.2	1251
0.2-0.3	6369
0.3-0.4	16194
0.4-0.5	3921
0.5-0.6	1329
0.6-0.7	1408
0.7-0.8	175
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	0.7684	NPC213468
Intermediate Similarity	0.7681	NPC234078
Intermediate Similarity	0.7681	NPC221100
Intermediate Similarity	0.7626	NPC19692
Intermediate Similarity	0.7626	NPC220151
Intermediate Similarity	0.7598	NPC238457
Intermediate Similarity	0.7588	NPC245916
Intermediate Similarity	0.7537	NPC476874
Intermediate Similarity	0.7462	NPC63199
Intermediate Similarity	0.7462	NPC111602
Intermediate Similarity	0.7462	NPC196251
Intermediate Similarity	0.7462	NPC102338
Intermediate Similarity	0.7438	NPC294909
Intermediate Similarity	0.7438	NPC128265
Intermediate Similarity	0.7438	NPC199851
Intermediate Similarity	0.7438	NPC254240
Intermediate Similarity	0.7438	NPC312870
Intermediate Similarity	0.7436	NPC467063
Intermediate Similarity	0.7381	NPC318299
Intermediate Similarity	0.7374	NPC321708
Intermediate Similarity	0.7373	NPC472762
Intermediate Similarity	0.7371	NPC281049
Intermediate Similarity	0.7368	NPC123839
Intermediate Similarity	0.736	NPC235684
Intermediate Similarity	0.7358	NPC145885
Intermediate Similarity	0.7358	NPC14113
Intermediate Similarity	0.7358	NPC84827
Intermediate Similarity	0.735	NPC55493
Intermediate Similarity	0.7346	NPC317752
Intermediate Similarity	0.734	NPC67288
Intermediate Similarity	0.7337	NPC95783
Intermediate Similarity	0.7321	NPC478158
Intermediate Similarity	0.7316	NPC78020
Intermediate Similarity	0.7306	NPC267885
Intermediate Similarity	0.73	NPC138370
Intermediate Similarity	0.7295	NPC327592
Intermediate Similarity	0.7282	NPC193761
Intermediate Similarity	0.7273	NPC266249
Intermediate Similarity	0.7268	NPC81654
Intermediate Similarity	0.7268	NPC79129
Intermediate Similarity	0.7268	NPC249150
Intermediate Similarity	0.7268	NPC195461
Intermediate Similarity	0.7268	NPC49196
Intermediate Similarity	0.7268	NPC313985
Intermediate Similarity	0.7264	NPC54744
Intermediate Similarity	0.7264	NPC472113
Intermediate Similarity	0.726	NPC317373
Intermediate Similarity	0.7254	NPC149155
Intermediate Similarity	0.7254	NPC203468
Intermediate Similarity	0.7254	NPC110500
Intermediate Similarity	0.725	NPC472112
Intermediate Similarity	0.725	NPC314333
Intermediate Similarity	0.7249	NPC311276
Intermediate Similarity	0.7231	NPC248041
Intermediate Similarity	0.7231	NPC126709
Intermediate Similarity	0.723	NPC478157
Intermediate Similarity	0.7225	NPC63751
Intermediate Similarity	0.7225	NPC474905
Intermediate Similarity	0.7222	NPC280290
Intermediate Similarity	0.722	NPC74413
Intermediate Similarity	0.7217	NPC118940
Intermediate Similarity	0.7192	NPC181502
Intermediate Similarity	0.7192	NPC85066
Intermediate Similarity	0.7186	NPC315555
Intermediate Similarity	0.7186	NPC62749
Intermediate Similarity	0.7186	NPC66210
Intermediate Similarity	0.7184	NPC214428
Intermediate Similarity	0.7179	NPC14325
Intermediate Similarity	0.7179	NPC28848
Intermediate Similarity	0.7179	NPC68354
Intermediate Similarity	0.7179	NPC151939
Intermediate Similarity	0.7178	NPC472292
Intermediate Similarity	0.7173	NPC49954
Intermediate Similarity	0.7173	NPC474561
Intermediate Similarity	0.7172	NPC472119
Intermediate Similarity	0.7172	NPC258480
Intermediate Similarity	0.7171	NPC50503
Intermediate Similarity	0.7169	NPC235885
Intermediate Similarity	0.7165	NPC469938
Intermediate Similarity	0.7165	NPC293216
Intermediate Similarity	0.7165	NPC37423
Intermediate Similarity	0.7165	NPC275305
Intermediate Similarity	0.7164	NPC329858
Intermediate Similarity	0.7157	NPC472293
Intermediate Similarity	0.7157	NPC71037
Intermediate Similarity	0.715	NPC300183
Intermediate Similarity	0.7143	NPC283219
Intermediate Similarity	0.7143	NPC176199
Intermediate Similarity	0.7143	NPC55772
Intermediate Similarity	0.7143	NPC215795
Intermediate Similarity	0.7136	NPC282103
Intermediate Similarity	0.7136	NPC472297
Intermediate Similarity	0.7136	NPC472296
Intermediate Similarity	0.7136	NPC79062
Intermediate Similarity	0.7136	NPC472107
Intermediate Similarity	0.7135	NPC201700
Intermediate Similarity	0.7129	NPC472097
Intermediate Similarity	0.7122	NPC227582
Intermediate Similarity	0.7121	NPC469358
Intermediate Similarity	0.7115	NPC162730
Intermediate Similarity	0.7115	NPC474116
Intermediate Similarity	0.7115	NPC328318
Intermediate Similarity	0.7115	NPC260900
Intermediate Similarity	0.7115	NPC328596
Intermediate Similarity	0.7114	NPC175474
Intermediate Similarity	0.711	NPC2395
Intermediate Similarity	0.7107	NPC300688
Intermediate Similarity	0.7107	NPC469896
Intermediate Similarity	0.71	NPC94752
Intermediate Similarity	0.7098	NPC194411
Intermediate Similarity	0.7094	NPC216550
Intermediate Similarity	0.7094	NPC47190
Intermediate Similarity	0.7092	NPC59269
Intermediate Similarity	0.709	NPC318065
Intermediate Similarity	0.709	NPC206819
Intermediate Similarity	0.709	NPC56765
Intermediate Similarity	0.7085	NPC228835
Intermediate Similarity	0.7081	NPC98715
Intermediate Similarity	0.7081	NPC476115
Intermediate Similarity	0.7074	NPC51054
Intermediate Similarity	0.7073	NPC11445
Intermediate Similarity	0.707	NPC313640
Intermediate Similarity	0.707	NPC477979
Intermediate Similarity	0.7062	NPC477065
Intermediate Similarity	0.7062	NPC323927
Intermediate Similarity	0.7059	NPC247735
Intermediate Similarity	0.7059	NPC472210
Intermediate Similarity	0.7059	NPC103230
Intermediate Similarity	0.7059	NPC269886
Intermediate Similarity	0.7059	NPC472295
Intermediate Similarity	0.7059	NPC81802
Intermediate Similarity	0.7056	NPC153980
Intermediate Similarity	0.7056	NPC6865
Intermediate Similarity	0.7054	NPC49547
Intermediate Similarity	0.7053	NPC241024
Intermediate Similarity	0.7053	NPC81535
Intermediate Similarity	0.7048	NPC473376
Intermediate Similarity	0.7045	NPC64216
Intermediate Similarity	0.7044	NPC117244
Intermediate Similarity	0.7044	NPC473763
Intermediate Similarity	0.7042	NPC470020
Intermediate Similarity	0.7041	NPC84347
Intermediate Similarity	0.7041	NPC150048
Intermediate Similarity	0.7041	NPC203754
Intermediate Similarity	0.7039	NPC167710
Intermediate Similarity	0.7037	NPC471192
Intermediate Similarity	0.7037	NPC36405
Intermediate Similarity	0.7037	NPC286427
Intermediate Similarity	0.7037	NPC469762
Intermediate Similarity	0.7035	NPC472104
Intermediate Similarity	0.7035	NPC143533
Intermediate Similarity	0.7031	NPC477975
Intermediate Similarity	0.7028	NPC127677
Intermediate Similarity	0.7028	NPC258062
Intermediate Similarity	0.7027	NPC74575
Intermediate Similarity	0.7026	NPC477976
Intermediate Similarity	0.7024	NPC195239
Intermediate Similarity	0.7024	NPC157828
Intermediate Similarity	0.7019	NPC252338
Intermediate Similarity	0.7016	NPC282231
Intermediate Similarity	0.7014	NPC277350
Intermediate Similarity	0.7014	NPC125597
Intermediate Similarity	0.7009	NPC72956
Intermediate Similarity	0.7005	NPC237188
Intermediate Similarity	0.7005	NPC34837
Intermediate Similarity	0.7005	NPC469727
Intermediate Similarity	0.7005	NPC474916
Intermediate Similarity	0.7005	NPC52557
Intermediate Similarity	0.7005	NPC284775
Intermediate Similarity	0.7005	NPC111275
Intermediate Similarity	0.7005	NPC157583
Intermediate Similarity	0.7	NPC284678
Intermediate Similarity	0.7	NPC314102
Intermediate Similarity	0.7	NPC251722
Intermediate Similarity	0.7	NPC41257
Remote Similarity	0.6996	NPC56109
Remote Similarity	0.6996	NPC191382
Remote Similarity	0.6995	NPC160105
Remote Similarity	0.6995	NPC54988
Remote Similarity	0.6995	NPC284102
Remote Similarity	0.6985	NPC191415
Remote Similarity	0.6985	NPC470677
Remote Similarity	0.6984	NPC469785
Remote Similarity	0.6982	NPC24370
Remote Similarity	0.6982	NPC319232
Remote Similarity	0.6982	NPC470018
Remote Similarity	0.6981	NPC225821
Remote Similarity	0.6981	NPC46225
Remote Similarity	0.698	NPC472323
Remote Similarity	0.6979	NPC40779
Remote Similarity	0.6978	NPC89987
Remote Similarity	0.6977	NPC207020
Remote Similarity	0.6977	NPC75634
Remote Similarity	0.6976	NPC267343
Remote Similarity	0.6976	NPC198673
Remote Similarity	0.6972	NPC82070
Remote Similarity	0.6968	NPC259644
Remote Similarity	0.6968	NPC469763
Remote Similarity	0.6968	NPC25008
Remote Similarity	0.6968	NPC469786

Drug Structure

NPD6479 OpenBabel08211710072D 35 38 0 0 1 0 0 0 0 0999 V2000 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 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 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 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 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 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 -0.0000 5.0000 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 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 2 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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 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 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 10 19 1 0 0 0 0 11 22 2 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 27 3 0 0 0 0 14 18 1 0 0 0 0 14 29 2 0 0 0 0 15 32 1 0 0 0 0 16 21 2 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 29 1 0 0 0 0 23 19 1 1 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 30 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002044
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	424.19
ALogP	-0.5621
MLogP	3.66
XLogP	7.172
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	101.03
RO5 Violation	1