NPASS drugs

Drug Information

Drug ID:	NPD7418
Drug Name:	BAY-38-1315
Molecular Formula:	C30H30F5NO
Canonical SMILES:	Fc1ccc(cc1)c1c(C(c2ccc(cc2)C(F)(F)F)F)c(nc2c1C(O)CC(C2)(C)C)C1CCCC1
Standard InCHI:	InChI=1S/C30H30F5NO/c1-29(2)15-22-25(23(37)16-29)24(17-9-13-21(31)14-10-17)26(28(36-22)19-5-3-4-6-19)27(32)18-7-11-20(12-8-18)30(33,34)35/h7-14,19,23,27,37H,3-6,15-16H2,1-2H3
Standard InCHIKey:	IPYXWSIBCVUPBE-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7418

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	293
0.1-0.2	1233
0.2-0.3	4894
0.3-0.4	12630
0.4-0.5	8494
0.5-0.6	2406
0.6-0.7	874
0.7-0.8	66
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	0.7557	NPC158129
Intermediate Similarity	0.7514	NPC19679
Intermediate Similarity	0.7403	NPC198339
Intermediate Similarity	0.738	NPC141915
Intermediate Similarity	0.738	NPC280964
Intermediate Similarity	0.738	NPC114335
Intermediate Similarity	0.7354	NPC205403
Intermediate Similarity	0.7345	NPC154293
Intermediate Similarity	0.7337	NPC476319
Intermediate Similarity	0.7318	NPC97525
Intermediate Similarity	0.7293	NPC326575
Intermediate Similarity	0.7288	NPC98187
Intermediate Similarity	0.7278	NPC161292
Intermediate Similarity	0.7273	NPC159319
Intermediate Similarity	0.7268	NPC477135
Intermediate Similarity	0.7262	NPC471598
Intermediate Similarity	0.7238	NPC203754
Intermediate Similarity	0.7238	NPC134586
Intermediate Similarity	0.7238	NPC150048
Intermediate Similarity	0.7225	NPC474188
Intermediate Similarity	0.7222	NPC471294
Intermediate Similarity	0.7216	NPC47298
Intermediate Similarity	0.7216	NPC315214
Intermediate Similarity	0.7207	NPC126481
Intermediate Similarity	0.7198	NPC211997
Intermediate Similarity	0.7188	NPC102008
Intermediate Similarity	0.7175	NPC32028
Intermediate Similarity	0.7174	NPC314394
Intermediate Similarity	0.7158	NPC472443
Intermediate Similarity	0.7158	NPC133261
Intermediate Similarity	0.7143	NPC472122
Intermediate Similarity	0.7143	NPC24594
Intermediate Similarity	0.7143	NPC164374
Intermediate Similarity	0.7143	NPC137929
Intermediate Similarity	0.7128	NPC128751
Intermediate Similarity	0.7127	NPC259545
Intermediate Similarity	0.712	NPC478032
Intermediate Similarity	0.711	NPC153769
Intermediate Similarity	0.7097	NPC190007
Intermediate Similarity	0.7097	NPC165201
Intermediate Similarity	0.709	NPC206967
Intermediate Similarity	0.709	NPC95783
Intermediate Similarity	0.709	NPC106833
Intermediate Similarity	0.709	NPC469497
Intermediate Similarity	0.709	NPC3715
Intermediate Similarity	0.7088	NPC189812
Intermediate Similarity	0.7088	NPC329688
Intermediate Similarity	0.7083	NPC245657
Intermediate Similarity	0.7083	NPC231342
Intermediate Similarity	0.7081	NPC302191
Intermediate Similarity	0.7074	NPC119700
Intermediate Similarity	0.7065	NPC232340
Intermediate Similarity	0.7059	NPC94943
Intermediate Similarity	0.7049	NPC56618
Intermediate Similarity	0.7043	NPC472444
Intermediate Similarity	0.7041	NPC60553
Intermediate Similarity	0.7037	NPC34271
Intermediate Similarity	0.7035	NPC470931
Intermediate Similarity	0.7033	NPC34508
Intermediate Similarity	0.7033	NPC474409
Intermediate Similarity	0.7033	NPC472123
Intermediate Similarity	0.7027	NPC472105
Intermediate Similarity	0.7027	NPC300688
Intermediate Similarity	0.7027	NPC187827
Intermediate Similarity	0.7026	NPC249040
Intermediate Similarity	0.7024	NPC280853
Remote Similarity	0.6995	NPC472586
Remote Similarity	0.6994	NPC288445
Remote Similarity	0.6982	NPC285016
Remote Similarity	0.6978	NPC126492
Remote Similarity	0.6975	NPC278451
Remote Similarity	0.6973	NPC6093
Remote Similarity	0.6965	NPC475422
Remote Similarity	0.6964	NPC471596
Remote Similarity	0.6961	NPC317430
Remote Similarity	0.6952	NPC133306
Remote Similarity	0.6952	NPC139291
Remote Similarity	0.6952	NPC472109
Remote Similarity	0.6952	NPC472110
Remote Similarity	0.6952	NPC472108
Remote Similarity	0.6952	NPC212535
Remote Similarity	0.695	NPC87755
Remote Similarity	0.695	NPC61637
Remote Similarity	0.6949	NPC26850
Remote Similarity	0.6947	NPC246700
Remote Similarity	0.6943	NPC181502
Remote Similarity	0.6943	NPC85066
Remote Similarity	0.694	NPC313791
Remote Similarity	0.6939	NPC11017
Remote Similarity	0.6923	NPC473747
Remote Similarity	0.6919	NPC293472
Remote Similarity	0.6919	NPC151939
Remote Similarity	0.6919	NPC283152
Remote Similarity	0.691	NPC84508
Remote Similarity	0.6888	NPC476175
Remote Similarity	0.6884	NPC314648
Remote Similarity	0.6882	NPC270009
Remote Similarity	0.6882	NPC88363
Remote Similarity	0.6872	NPC81229
Remote Similarity	0.6872	NPC153042
Remote Similarity	0.6872	NPC255229
Remote Similarity	0.6864	NPC471594
Remote Similarity	0.6854	NPC129721
Remote Similarity	0.6851	NPC470508
Remote Similarity	0.685	NPC472111
Remote Similarity	0.685	NPC476106
Remote Similarity	0.6845	NPC15840
Remote Similarity	0.6842	NPC469312
Remote Similarity	0.6842	NPC41318
Remote Similarity	0.6836	NPC207726
Remote Similarity	0.6829	NPC160527
Remote Similarity	0.6829	NPC473650
Remote Similarity	0.6825	NPC320394
Remote Similarity	0.6821	NPC472193
Remote Similarity	0.6818	NPC267423
Remote Similarity	0.6809	NPC192270
Remote Similarity	0.6802	NPC32200
Remote Similarity	0.6798	NPC141353
Remote Similarity	0.6798	NPC285469
Remote Similarity	0.6796	NPC476118
Remote Similarity	0.6791	NPC72980
Remote Similarity	0.6789	NPC473189
Remote Similarity	0.6788	NPC469390
Remote Similarity	0.6786	NPC243834
Remote Similarity	0.6786	NPC70956
Remote Similarity	0.678	NPC26872
Remote Similarity	0.6776	NPC44161
Remote Similarity	0.6768	NPC475151
Remote Similarity	0.6766	NPC187456
Remote Similarity	0.6765	NPC250129
Remote Similarity	0.6754	NPC314573
Remote Similarity	0.6737	NPC62069
Remote Similarity	0.6737	NPC472294
Remote Similarity	0.6733	NPC314297
Remote Similarity	0.6733	NPC315545
Remote Similarity	0.6722	NPC67056
Remote Similarity	0.672	NPC312872
Remote Similarity	0.6719	NPC473177
Remote Similarity	0.6718	NPC79293
Remote Similarity	0.6718	NPC279401
Remote Similarity	0.6716	NPC5145
Remote Similarity	0.6716	NPC234999
Remote Similarity	0.6716	NPC475165
Remote Similarity	0.6714	NPC470126
Remote Similarity	0.6703	NPC102423
Remote Similarity	0.6702	NPC62510
Remote Similarity	0.67	NPC328318
Remote Similarity	0.67	NPC328596
Remote Similarity	0.67	NPC470280
Remote Similarity	0.6685	NPC201700
Remote Similarity	0.6684	NPC195314
Remote Similarity	0.6684	NPC48938
Remote Similarity	0.6684	NPC288943
Remote Similarity	0.6684	NPC183805
Remote Similarity	0.6684	NPC84347
Remote Similarity	0.6683	NPC313796
Remote Similarity	0.6683	NPC314552
Remote Similarity	0.6683	NPC314855
Remote Similarity	0.6683	NPC313345
Remote Similarity	0.6683	NPC315638
Remote Similarity	0.6683	NPC304183
Remote Similarity	0.6682	NPC253580
Remote Similarity	0.6667	NPC90415
Remote Similarity	0.6667	NPC112547
Remote Similarity	0.6667	NPC471178
Remote Similarity	0.6667	NPC223427
Remote Similarity	0.6667	NPC191310
Remote Similarity	0.6667	NPC469589
Remote Similarity	0.665	NPC193777
Remote Similarity	0.665	NPC251160
Remote Similarity	0.6649	NPC207851
Remote Similarity	0.6648	NPC16667
Remote Similarity	0.6648	NPC470507
Remote Similarity	0.6636	NPC183426
Remote Similarity	0.6634	NPC314834
Remote Similarity	0.6632	NPC472323
Remote Similarity	0.6632	NPC66083
Remote Similarity	0.6619	NPC242446
Remote Similarity	0.6619	NPC475476
Remote Similarity	0.6618	NPC478074
Remote Similarity	0.6618	NPC475910
Remote Similarity	0.6617	NPC475112
Remote Similarity	0.6617	NPC291535
Remote Similarity	0.6617	NPC475085
Remote Similarity	0.6617	NPC123019
Remote Similarity	0.6614	NPC472168
Remote Similarity	0.6612	NPC97367
Remote Similarity	0.6611	NPC477157
Remote Similarity	0.6611	NPC477156
Remote Similarity	0.6609	NPC470394
Remote Similarity	0.6609	NPC470403
Remote Similarity	0.6609	NPC470404
Remote Similarity	0.6607	NPC256893
Remote Similarity	0.6604	NPC122463
Remote Similarity	0.6601	NPC474145
Remote Similarity	0.6601	NPC475841
Remote Similarity	0.66	NPC81654
Remote Similarity	0.66	NPC249150
Remote Similarity	0.66	NPC195461
Remote Similarity	0.66	NPC79129

Drug Structure

NPD7418 OpenBabel08211712022D 38 42 0 0 1 0 0 0 0 0999 V2000 3.4811 -0.7412 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4102 0.4800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 1.1745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 0.3286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7939 0.9714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -0.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 -2.4419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -3.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -3.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2294 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -4.3953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6918 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 -0.9767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -4.8837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6918 -1.9535 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -1.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -2.4419 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8459 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9212 -0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.8605 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5377 -3.4186 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8979 -0.4884 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4096 -1.3343 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9212 0.4884 0.0000 F 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 1.6918 -2.9302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 -3.4186 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 18 2 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 20 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 29 1 0 0 0 0 16 23 1 0 0 0 0 16 29 1 0 0 0 0 17 24 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 25 1 0 0 0 0 22 36 2 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 32 1 0 0 0 0 28 36 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 37 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012981
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	515.22
ALogP	2.4233
MLogP	3.99
XLogP	10.133
HDA	2
HBD	1
Rotatable Bonds	13
TPSA	33.12
RO5 Violation	1