Drug Information

Drug ID:  NPD7664
Drug Name:  Ro-25-2016
Molecular Formula:  C32H29F2N5O9S2
Canonical SMILES:  OC(=N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N1CCN(CC1)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1)Cc1cccs1
Standard InCHI:  InChI=1S/C32H29F2N5O9S2/c33-20-11-18-25(38(16-3-4-16)12-19(27(18)41)30(43)44)22(34)26(20)36-5-7-37(8-6-36)32(47)48-13-15-14-50-29-23(28(42)39(29)24(15)31(45)46)35-21(40)10-17-2-1-9-49-17/h1-2,9,11-12,16,23,29H,3-8,10,13-14H2,(H,35,40)(H,43,44)(H,45,46)/t23-,29-/m1/s1
Standard InCHIKey:  XEKHRWZGVAICLA-RNWIMVQKSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7664

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 0.7095 NPC318183
Remote Similarity 0.6934 NPC292265
Remote Similarity 0.6767 NPC330683
Remote Similarity 0.6767 NPC329567
Remote Similarity 0.6595 NPC143325
Remote Similarity 0.6547 NPC316141
Remote Similarity 0.6485 NPC471741
Remote Similarity 0.642 NPC475609
Remote Similarity 0.6416 NPC473815
Remote Similarity 0.6383 NPC295548
Remote Similarity 0.6364 NPC13470
Remote Similarity 0.6329 NPC225400
Remote Similarity 0.6303 NPC471155
Remote Similarity 0.6303 NPC472538
Remote Similarity 0.6303 NPC470786
Remote Similarity 0.6293 NPC472540
Remote Similarity 0.6293 NPC472539
Remote Similarity 0.6293 NPC470787
Remote Similarity 0.6283 NPC302235
Remote Similarity 0.6276 NPC270241
Remote Similarity 0.627 NPC244425
Remote Similarity 0.627 NPC15384
Remote Similarity 0.6266 NPC472542
Remote Similarity 0.6266 NPC472541
Remote Similarity 0.6245 NPC248601
Remote Similarity 0.6239 NPC189116
Remote Similarity 0.621 NPC478141
Remote Similarity 0.6204 NPC471197
Remote Similarity 0.6197 NPC471199
Remote Similarity 0.6179 NPC471198
Remote Similarity 0.6178 NPC474041
Remote Similarity 0.6164 NPC328270
Remote Similarity 0.6161 NPC475607
Remote Similarity 0.616 NPC313587
Remote Similarity 0.616 NPC316110
Remote Similarity 0.616 NPC315893
Remote Similarity 0.6154 NPC315388
Remote Similarity 0.6147 NPC471195
Remote Similarity 0.6147 NPC471196
Remote Similarity 0.6133 NPC474081
Remote Similarity 0.6116 NPC475594
Remote Similarity 0.6106 NPC131450
Remote Similarity 0.6106 NPC475761
Remote Similarity 0.6106 NPC147298
Remote Similarity 0.6106 NPC182057
Remote Similarity 0.6095 NPC471680
Remote Similarity 0.6092 NPC98864
Remote Similarity 0.6079 NPC475685
Remote Similarity 0.6078 NPC475196
Remote Similarity 0.6076 NPC106118
Remote Similarity 0.6074 NPC285192
Remote Similarity 0.6062 NPC14849
Remote Similarity 0.6044 NPC470548
Remote Similarity 0.6044 NPC328611
Remote Similarity 0.6036 NPC472114
Remote Similarity 0.6036 NPC472115
Remote Similarity 0.6025 NPC471944
Remote Similarity 0.6017 NPC473239
Remote Similarity 0.6017 NPC472116
Remote Similarity 0.6016 NPC477516
Remote Similarity 0.6009 NPC166169
Remote Similarity 0.6008 NPC192674
Remote Similarity 0.6008 NPC477416
Remote Similarity 0.6008 NPC470491
Remote Similarity 0.6 NPC468984
Remote Similarity 0.5983 NPC129909
Remote Similarity 0.5975 NPC202812
Remote Similarity 0.5973 NPC248862
Remote Similarity 0.5966 NPC248782
Remote Similarity 0.5955 NPC154478
Remote Similarity 0.5951 NPC317752
Remote Similarity 0.595 NPC329833
Remote Similarity 0.5946 NPC113056
Remote Similarity 0.5946 NPC138293
Remote Similarity 0.5931 NPC97584
Remote Similarity 0.5928 NPC27904
Remote Similarity 0.5919 NPC471130
Remote Similarity 0.5919 NPC52059
Remote Similarity 0.5919 NPC470069
Remote Similarity 0.5911 NPC318299
Remote Similarity 0.5909 NPC315061
Remote Similarity 0.5907 NPC472789
Remote Similarity 0.5906 NPC115588
Remote Similarity 0.5903 NPC326407
Remote Similarity 0.5903 NPC317725
Remote Similarity 0.5901 NPC88970
Remote Similarity 0.5901 NPC293458
Remote Similarity 0.59 NPC151171
Remote Similarity 0.5895 NPC475094
Remote Similarity 0.5895 NPC315411
Remote Similarity 0.589 NPC165538
Remote Similarity 0.588 NPC150308
Remote Similarity 0.5873 NPC478007
Remote Similarity 0.5864 NPC84317
Remote Similarity 0.5861 NPC313796
Remote Similarity 0.5861 NPC313345
Remote Similarity 0.5861 NPC314855
Remote Similarity 0.5861 NPC315638
Remote Similarity 0.5859 NPC186351
Remote Similarity 0.5856 NPC474058
Remote Similarity 0.5852 NPC14325
Remote Similarity 0.5852 NPC28848
Remote Similarity 0.5844 NPC476252
Remote Similarity 0.5843 NPC122886
Remote Similarity 0.5841 NPC472118
Remote Similarity 0.5841 NPC314186
Remote Similarity 0.5837 NPC478075
Remote Similarity 0.5837 NPC315545
Remote Similarity 0.5837 NPC314297
Remote Similarity 0.5833 NPC218733
Remote Similarity 0.5833 NPC318930
Remote Similarity 0.5833 NPC132874
Remote Similarity 0.5833 NPC317362
Remote Similarity 0.5833 NPC265642
Remote Similarity 0.5833 NPC138615
Remote Similarity 0.583 NPC475359
Remote Similarity 0.583 NPC191817
Remote Similarity 0.583 NPC476231
Remote Similarity 0.5827 NPC478008
Remote Similarity 0.582 NPC314648
Remote Similarity 0.582 NPC469563
Remote Similarity 0.5819 NPC470317
Remote Similarity 0.5815 NPC355
Remote Similarity 0.5812 NPC311858
Remote Similarity 0.5811 NPC148468
Remote Similarity 0.5811 NPC310403
Remote Similarity 0.5811 NPC63210
Remote Similarity 0.5811 NPC263709
Remote Similarity 0.5811 NPC97380
Remote Similarity 0.5811 NPC243673
Remote Similarity 0.581 NPC128115
Remote Similarity 0.5805 NPC122427
Remote Similarity 0.5805 NPC329961
Remote Similarity 0.5805 NPC45389
Remote Similarity 0.5805 NPC313293
Remote Similarity 0.58 NPC477979
Remote Similarity 0.5796 NPC167724
Remote Similarity 0.5796 NPC471191
Remote Similarity 0.5796 NPC224970
Remote Similarity 0.5796 NPC317373
Remote Similarity 0.5796 NPC223595
Remote Similarity 0.5794 NPC471742
Remote Similarity 0.5794 NPC470003
Remote Similarity 0.5789 NPC181138
Remote Similarity 0.5789 NPC21752
Remote Similarity 0.5789 NPC145178
Remote Similarity 0.5789 NPC298851
Remote Similarity 0.5789 NPC293255
Remote Similarity 0.5789 NPC210415
Remote Similarity 0.5789 NPC14877
Remote Similarity 0.5789 NPC276993
Remote Similarity 0.5789 NPC475350
Remote Similarity 0.5787 NPC478039
Remote Similarity 0.5787 NPC105717
Remote Similarity 0.5787 NPC14994
Remote Similarity 0.5786 NPC314254
Remote Similarity 0.5786 NPC313966
Remote Similarity 0.5783 NPC471193
Remote Similarity 0.5783 NPC471194
Remote Similarity 0.5783 NPC251036
Remote Similarity 0.5782 NPC122553
Remote Similarity 0.5777 NPC471192
Remote Similarity 0.5775 NPC470301
Remote Similarity 0.5774 NPC106235
Remote Similarity 0.5774 NPC19692
Remote Similarity 0.5774 NPC239660
Remote Similarity 0.5774 NPC220151
Remote Similarity 0.5768 NPC112937
Remote Similarity 0.5766 NPC469562
Remote Similarity 0.5766 NPC220594
Remote Similarity 0.5766 NPC211525
Remote Similarity 0.5766 NPC153694
Remote Similarity 0.5766 NPC314834
Remote Similarity 0.5766 NPC123241
Remote Similarity 0.5766 NPC61013
Remote Similarity 0.5763 NPC61435
Remote Similarity 0.576 NPC316181
Remote Similarity 0.576 NPC151781
Remote Similarity 0.576 NPC74562
Remote Similarity 0.5759 NPC472117
Remote Similarity 0.5758 NPC218594
Remote Similarity 0.5758 NPC99043
Remote Similarity 0.5755 NPC327592
Remote Similarity 0.5754 NPC79386
Remote Similarity 0.5752 NPC182131
Remote Similarity 0.5751 NPC161143
Remote Similarity 0.5749 NPC469578
Remote Similarity 0.5747 NPC63279
Remote Similarity 0.5743 NPC72956
Remote Similarity 0.574 NPC36495
Remote Similarity 0.574 NPC193410
Remote Similarity 0.5738 NPC22689
Remote Similarity 0.5738 NPC105055
Remote Similarity 0.5738 NPC57398
Remote Similarity 0.5734 NPC237649
Remote Similarity 0.5734 NPC300596
Remote Similarity 0.5727 NPC122106
Remote Similarity 0.5727 NPC285381
Remote Similarity 0.5725 NPC297642
Remote Similarity 0.5721 NPC139085

Drug Structure

External Identifiers

TTD   DIB005195
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  729.14
ALogP  -0.3471
MLogP  3
XLogP  2.29
HDA  14
HBD  3
Rotatable Bonds  16
TPSA  234.13
RO5 Violation  2