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.


  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

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