Drug Information

Drug ID:  NPD6260
Drug Name:  Ro-23-7777
Molecular Formula:  C25H28FN5O6S
Canonical SMILES:  CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)/C=N/[C@@H]1C(=O)N3[C@@H]1SC([C@@H]3C(=O)O)(C)C)c(c2)F
Standard InCHI:  InChI=1S/C25H28FN5O6S/c1-4-29-11-14(23(34)35)19(32)13-9-15(26)17(10-16(13)29)30-7-5-28(6-8-30)12-27-18-21(33)31-20(24(36)37)25(2,3)38-22(18)31/h9-12,18,20,22H,4-8H2,1-3H3,(H,34,35)(H,36,37)/b27-12+/t18-,20+,22-/m1/s1
Standard InCHIKey:  UOFXCEAFNKACFF-KSPHSFFSSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6260

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 0.7778 NPC318183
Intermediate Similarity 0.7778 NPC292265
Intermediate Similarity 0.7233 NPC472540
Intermediate Similarity 0.7233 NPC470787
Intermediate Similarity 0.7233 NPC472539
Intermediate Similarity 0.7214 NPC316141
Intermediate Similarity 0.7198 NPC472541
Intermediate Similarity 0.7198 NPC472542
Intermediate Similarity 0.7059 NPC473815
Remote Similarity 0.6974 NPC113056
Remote Similarity 0.6974 NPC138293
Remote Similarity 0.695 NPC475607
Remote Similarity 0.6915 NPC474081
Remote Similarity 0.69 NPC475594
Remote Similarity 0.6866 NPC330683
Remote Similarity 0.6866 NPC329567
Remote Similarity 0.6837 NPC295548
Remote Similarity 0.6832 NPC14849
Remote Similarity 0.6802 NPC328270
Remote Similarity 0.6798 NPC475761
Remote Similarity 0.6798 NPC474041
Remote Similarity 0.6792 NPC471199
Remote Similarity 0.6789 NPC285192
Remote Similarity 0.6774 NPC225400
Remote Similarity 0.6743 NPC472538
Remote Similarity 0.6743 NPC471155
Remote Similarity 0.6743 NPC470786
Remote Similarity 0.6735 NPC154478
Remote Similarity 0.6733 NPC328611
Remote Similarity 0.6729 NPC106118
Remote Similarity 0.6716 NPC182057
Remote Similarity 0.6716 NPC131450
Remote Similarity 0.6716 NPC147298
Remote Similarity 0.6712 NPC270241
Remote Similarity 0.6683 NPC475685
Remote Similarity 0.6633 NPC84317
Remote Similarity 0.6569 NPC248862
Remote Similarity 0.6569 NPC470548
Remote Similarity 0.6549 NPC15384
Remote Similarity 0.6549 NPC244425
Remote Similarity 0.6528 NPC13470
Remote Similarity 0.6524 NPC150308
Remote Similarity 0.6517 NPC471130
Remote Similarity 0.6509 NPC471195
Remote Similarity 0.6509 NPC471196
Remote Similarity 0.6508 NPC207554
Remote Similarity 0.6507 NPC302235
Remote Similarity 0.6502 NPC472118
Remote Similarity 0.6482 NPC36495
Remote Similarity 0.6476 NPC471197
Remote Similarity 0.6468 NPC189116
Remote Similarity 0.6447 NPC471198
Remote Similarity 0.6429 NPC285923
Remote Similarity 0.6418 NPC88970
Remote Similarity 0.6418 NPC472117
Remote Similarity 0.6404 NPC472115
Remote Similarity 0.6404 NPC472114
Remote Similarity 0.6392 NPC324445
Remote Similarity 0.639 NPC355
Remote Similarity 0.6387 NPC470301
Remote Similarity 0.6387 NPC471164
Remote Similarity 0.6376 NPC248601
Remote Similarity 0.6348 NPC475609
Remote Similarity 0.6345 NPC154602
Remote Similarity 0.6344 NPC471741
Remote Similarity 0.6337 NPC293458
Remote Similarity 0.6316 NPC122553
Remote Similarity 0.6313 NPC202812
Remote Similarity 0.6308 NPC478039
Remote Similarity 0.6302 NPC468984
Remote Similarity 0.63 NPC6865
Remote Similarity 0.63 NPC153980
Remote Similarity 0.63 NPC471194
Remote Similarity 0.63 NPC471193
Remote Similarity 0.6293 NPC315388
Remote Similarity 0.629 NPC98864
Remote Similarity 0.6289 NPC470822
Remote Similarity 0.6287 NPC27904
Remote Similarity 0.6256 NPC72956
Remote Similarity 0.625 NPC471191
Remote Similarity 0.6238 NPC475094
Remote Similarity 0.6237 NPC471680
Remote Similarity 0.6231 NPC285381
Remote Similarity 0.6223 NPC207428
Remote Similarity 0.6214 NPC167724
Remote Similarity 0.6214 NPC223595
Remote Similarity 0.6214 NPC224970
Remote Similarity 0.6211 NPC300299
Remote Similarity 0.621 NPC472116
Remote Similarity 0.6209 NPC166169
Remote Similarity 0.6207 NPC474058
Remote Similarity 0.6205 NPC314186
Remote Similarity 0.62 NPC295021
Remote Similarity 0.6198 NPC83214
Remote Similarity 0.6197 NPC97584
Remote Similarity 0.6195 NPC470491
Remote Similarity 0.6188 NPC61013
Remote Similarity 0.6188 NPC123241
Remote Similarity 0.6165 NPC279527
Remote Similarity 0.6165 NPC214960
Remote Similarity 0.6158 NPC193410
Remote Similarity 0.6154 NPC248782
Remote Similarity 0.615 NPC470317
Remote Similarity 0.6147 NPC147983
Remote Similarity 0.6147 NPC177996
Remote Similarity 0.6147 NPC471192
Remote Similarity 0.6143 NPC471944
Remote Similarity 0.6128 NPC478141
Remote Similarity 0.6127 NPC248117
Remote Similarity 0.6127 NPC225319
Remote Similarity 0.6117 NPC471124
Remote Similarity 0.6108 NPC113946
Remote Similarity 0.6101 NPC92803
Remote Similarity 0.6098 NPC476231
Remote Similarity 0.6089 NPC143325
Remote Similarity 0.6085 NPC218594
Remote Similarity 0.6085 NPC314098
Remote Similarity 0.6085 NPC99043
Remote Similarity 0.6071 NPC478040
Remote Similarity 0.6055 NPC313293
Remote Similarity 0.6051 NPC471574
Remote Similarity 0.6051 NPC43477
Remote Similarity 0.6039 NPC52059
Remote Similarity 0.6039 NPC470069
Remote Similarity 0.6037 NPC14994
Remote Similarity 0.6032 NPC194562
Remote Similarity 0.6029 NPC211525
Remote Similarity 0.6029 NPC104345
Remote Similarity 0.6029 NPC153694
Remote Similarity 0.602 NPC243756
Remote Similarity 0.6019 NPC472120
Remote Similarity 0.6019 NPC329338
Remote Similarity 0.6019 NPC472101
Remote Similarity 0.6019 NPC469726
Remote Similarity 0.6018 NPC476252
Remote Similarity 0.6018 NPC198401
Remote Similarity 0.6018 NPC221687
Remote Similarity 0.6009 NPC18890
Remote Similarity 0.6009 NPC284706
Remote Similarity 0.6008 NPC122886
Remote Similarity 0.6 NPC300596
Remote Similarity 0.6 NPC316746
Remote Similarity 0.6 NPC475359
Remote Similarity 0.6 NPC191817
Remote Similarity 0.6 NPC237649
Remote Similarity 0.6 NPC471122
Remote Similarity 0.5991 NPC473239
Remote Similarity 0.5991 NPC473375
Remote Similarity 0.5991 NPC97100
Remote Similarity 0.5991 NPC476441
Remote Similarity 0.5991 NPC329833
Remote Similarity 0.599 NPC316104
Remote Similarity 0.599 NPC162417
Remote Similarity 0.5989 NPC472244
Remote Similarity 0.5989 NPC470343
Remote Similarity 0.5983 NPC477416
Remote Similarity 0.5973 NPC57398
Remote Similarity 0.5972 NPC177261
Remote Similarity 0.5971 NPC309531
Remote Similarity 0.5971 NPC472102
Remote Similarity 0.5971 NPC68650
Remote Similarity 0.597 NPC144691
Remote Similarity 0.5969 NPC2823
Remote Similarity 0.5962 NPC186669
Remote Similarity 0.5962 NPC472106
Remote Similarity 0.5961 NPC478076
Remote Similarity 0.596 NPC136002
Remote Similarity 0.5955 NPC117244
Remote Similarity 0.5955 NPC473763
Remote Similarity 0.5947 NPC477432
Remote Similarity 0.5947 NPC477179
Remote Similarity 0.5943 NPC469529
Remote Similarity 0.5939 NPC478075
Remote Similarity 0.5938 NPC218733
Remote Similarity 0.5938 NPC265642
Remote Similarity 0.5938 NPC132874
Remote Similarity 0.5938 NPC138615
Remote Similarity 0.5935 NPC6974
Remote Similarity 0.5933 NPC182131
Remote Similarity 0.5926 NPC159963
Remote Similarity 0.5924 NPC291962
Remote Similarity 0.5924 NPC177684
Remote Similarity 0.5922 NPC63210
Remote Similarity 0.5922 NPC97380
Remote Similarity 0.5922 NPC243673
Remote Similarity 0.5922 NPC148468
Remote Similarity 0.5922 NPC310403
Remote Similarity 0.5922 NPC263709
Remote Similarity 0.5921 NPC477178
Remote Similarity 0.5921 NPC477181
Remote Similarity 0.5921 NPC254850
Remote Similarity 0.5921 NPC477180
Remote Similarity 0.5918 NPC472243
Remote Similarity 0.5918 NPC315051
Remote Similarity 0.5918 NPC242933
Remote Similarity 0.5915 NPC264482
Remote Similarity 0.5915 NPC203202
Remote Similarity 0.5913 NPC204867
Remote Similarity 0.5911 NPC122106
Remote Similarity 0.5911 NPC117032

Drug Structure

External Identifiers

TTD   DIB016759
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  545.17
ALogP  -0.2646
MLogP  2.78
XLogP  2.257
HDA  11
HBD  2
Rotatable Bonds  12
TPSA  159.36
RO5 Violation  1