Drug Information

Drug ID:  NPD7522
Drug Name:  R-944
Molecular Formula:  C30H49N3O3
Canonical SMILES:  O[C@@H]([C@H](C(=NCC(C)(C)C)O)Cc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=NC(C)(C)C)O
Standard InCHI:  InChI=1S/C30H49N3O3/c1-29(2,3)20-31-27(35)24(16-21-12-8-7-9-13-21)26(34)19-33-18-23-15-11-10-14-22(23)17-25(33)28(36)32-30(4,5)6/h7-9,12-13,22-26,34H,10-11,14-20H2,1-6H3,(H,31,35)(H,32,36)/t22-,23+,24+,25-,26+/m0/s1
Standard InCHIKey:  GBNMLVPVLYRTQR-FMTGGWRCSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7522

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 0.7982 NPC224610
Intermediate Similarity 0.7982 NPC88267
Intermediate Similarity 0.7982 NPC113326
Intermediate Similarity 0.7982 NPC194390
Intermediate Similarity 0.7797 NPC65855
Intermediate Similarity 0.7797 NPC292758
Intermediate Similarity 0.7752 NPC40488
Intermediate Similarity 0.7698 NPC252878
Intermediate Similarity 0.7679 NPC25565
Intermediate Similarity 0.7638 NPC46427
Intermediate Similarity 0.7611 NPC475439
Intermediate Similarity 0.7611 NPC473501
Intermediate Similarity 0.7611 NPC311242
Intermediate Similarity 0.7594 NPC132847
Intermediate Similarity 0.7589 NPC58674
Intermediate Similarity 0.7589 NPC303045
Intermediate Similarity 0.7589 NPC161972
Intermediate Similarity 0.754 NPC476990
Intermediate Similarity 0.75 NPC470544
Intermediate Similarity 0.748 NPC202521
Intermediate Similarity 0.744 NPC470545
Intermediate Similarity 0.7419 NPC188010
Intermediate Similarity 0.7405 NPC319766
Intermediate Similarity 0.7402 NPC45777
Intermediate Similarity 0.7402 NPC478016
Intermediate Similarity 0.7402 NPC478015
Intermediate Similarity 0.7402 NPC478014
Intermediate Similarity 0.7402 NPC477061
Intermediate Similarity 0.7381 NPC470546
Intermediate Similarity 0.7372 NPC239762
Intermediate Similarity 0.7372 NPC163392
Intermediate Similarity 0.7364 NPC472415
Intermediate Similarity 0.7364 NPC6975
Intermediate Similarity 0.7353 NPC478140
Intermediate Similarity 0.7339 NPC33742
Intermediate Similarity 0.7321 NPC226438
Intermediate Similarity 0.7308 NPC307020
Intermediate Similarity 0.7265 NPC228400
Intermediate Similarity 0.7265 NPC214200
Intermediate Similarity 0.7258 NPC35850
Intermediate Similarity 0.7258 NPC276949
Intermediate Similarity 0.7252 NPC472414
Intermediate Similarity 0.7244 NPC310467
Intermediate Similarity 0.7239 NPC183722
Intermediate Similarity 0.7232 NPC172128
Intermediate Similarity 0.7218 NPC295478
Intermediate Similarity 0.7209 NPC71684
Intermediate Similarity 0.7197 NPC278097
Intermediate Similarity 0.7194 NPC243162
Intermediate Similarity 0.7185 NPC246079
Intermediate Similarity 0.7185 NPC42423
Intermediate Similarity 0.7167 NPC211551
Intermediate Similarity 0.7165 NPC169328
Intermediate Similarity 0.7154 NPC169485
Intermediate Similarity 0.7154 NPC291027
Intermediate Similarity 0.7154 NPC213126
Intermediate Similarity 0.7154 NPC317474
Intermediate Similarity 0.7154 NPC109151
Intermediate Similarity 0.7154 NPC84281
Intermediate Similarity 0.7143 NPC161069
Intermediate Similarity 0.7132 NPC3202
Intermediate Similarity 0.7121 NPC47667
Intermediate Similarity 0.7119 NPC469457
Intermediate Similarity 0.7109 NPC314992
Intermediate Similarity 0.7099 NPC35996
Intermediate Similarity 0.709 NPC469666
Intermediate Similarity 0.709 NPC116057
Intermediate Similarity 0.709 NPC71271
Intermediate Similarity 0.709 NPC472413
Intermediate Similarity 0.7087 NPC2265
Intermediate Similarity 0.708 NPC141139
Intermediate Similarity 0.708 NPC121872
Intermediate Similarity 0.708 NPC78041
Intermediate Similarity 0.708 NPC159178
Intermediate Similarity 0.708 NPC316108
Intermediate Similarity 0.708 NPC90693
Intermediate Similarity 0.708 NPC74936
Intermediate Similarity 0.708 NPC471307
Intermediate Similarity 0.708 NPC209764
Intermediate Similarity 0.708 NPC64897
Intermediate Similarity 0.7063 NPC44649
Intermediate Similarity 0.7042 NPC473922
Intermediate Similarity 0.7037 NPC69496
Intermediate Similarity 0.7018 NPC245259
Intermediate Similarity 0.7014 NPC472100
Intermediate Similarity 0.7007 NPC287401
Intermediate Similarity 0.7007 NPC313663
Intermediate Similarity 0.7 NPC476259
Remote Similarity 0.6991 NPC470877
Remote Similarity 0.6985 NPC130309
Remote Similarity 0.6984 NPC474544
Remote Similarity 0.6984 NPC1986
Remote Similarity 0.6978 NPC127741
Remote Similarity 0.6977 NPC237420
Remote Similarity 0.6963 NPC473322
Remote Similarity 0.6963 NPC111428
Remote Similarity 0.6947 NPC314192
Remote Similarity 0.6944 NPC475578
Remote Similarity 0.6944 NPC138775
Remote Similarity 0.6944 NPC328824
Remote Similarity 0.6939 NPC473341
Remote Similarity 0.6934 NPC246913
Remote Similarity 0.6917 NPC285394
Remote Similarity 0.6905 NPC273814
Remote Similarity 0.6897 NPC471309
Remote Similarity 0.6892 NPC275839
Remote Similarity 0.6887 NPC471527
Remote Similarity 0.6884 NPC245836
Remote Similarity 0.6884 NPC233910
Remote Similarity 0.6875 NPC472103
Remote Similarity 0.687 NPC190663
Remote Similarity 0.687 NPC326232
Remote Similarity 0.687 NPC80150
Remote Similarity 0.6867 NPC477157
Remote Similarity 0.6867 NPC477156
Remote Similarity 0.6866 NPC477249
Remote Similarity 0.6866 NPC101719
Remote Similarity 0.6866 NPC477248
Remote Similarity 0.6861 NPC255447
Remote Similarity 0.6857 NPC175870
Remote Similarity 0.6857 NPC68865
Remote Similarity 0.6853 NPC476978
Remote Similarity 0.6849 NPC476757
Remote Similarity 0.6842 NPC175726
Remote Similarity 0.6842 NPC474082
Remote Similarity 0.6835 NPC228511
Remote Similarity 0.6831 NPC239770
Remote Similarity 0.6829 NPC327481
Remote Similarity 0.6824 NPC122590
Remote Similarity 0.6822 NPC239357
Remote Similarity 0.6818 NPC73637
Remote Similarity 0.6818 NPC121478
Remote Similarity 0.6814 NPC471638
Remote Similarity 0.6812 NPC325479
Remote Similarity 0.6806 NPC5620
Remote Similarity 0.6803 NPC150254
Remote Similarity 0.6803 NPC304761
Remote Similarity 0.6803 NPC147000
Remote Similarity 0.6803 NPC226778
Remote Similarity 0.6791 NPC222466
Remote Similarity 0.6786 NPC113325
Remote Similarity 0.6786 NPC279045
Remote Similarity 0.6783 NPC212850
Remote Similarity 0.6783 NPC189724
Remote Similarity 0.6783 NPC83289
Remote Similarity 0.6783 NPC176226
Remote Similarity 0.6772 NPC474584
Remote Similarity 0.6767 NPC160493
Remote Similarity 0.6755 NPC217801
Remote Similarity 0.6746 NPC319579
Remote Similarity 0.6744 NPC101139
Remote Similarity 0.6744 NPC317254
Remote Similarity 0.6742 NPC200964
Remote Similarity 0.6741 NPC474847
Remote Similarity 0.6738 NPC208725
Remote Similarity 0.6738 NPC471264
Remote Similarity 0.6738 NPC471265
Remote Similarity 0.6735 NPC2501
Remote Similarity 0.6735 NPC245974
Remote Similarity 0.6724 NPC220596
Remote Similarity 0.6724 NPC470926
Remote Similarity 0.6723 NPC324602
Remote Similarity 0.6723 NPC33168
Remote Similarity 0.6721 NPC471317
Remote Similarity 0.6715 NPC66177
Remote Similarity 0.6715 NPC268763
Remote Similarity 0.6715 NPC8305
Remote Similarity 0.6714 NPC141050
Remote Similarity 0.6714 NPC248283
Remote Similarity 0.6713 NPC269398
Remote Similarity 0.6713 NPC263493
Remote Similarity 0.6713 NPC168113
Remote Similarity 0.6712 NPC247298
Remote Similarity 0.6712 NPC116519
Remote Similarity 0.6692 NPC82963
Remote Similarity 0.6691 NPC477937
Remote Similarity 0.669 NPC315266
Remote Similarity 0.669 NPC209509
Remote Similarity 0.6688 NPC471053
Remote Similarity 0.6688 NPC471051
Remote Similarity 0.6688 NPC471052
Remote Similarity 0.6667 NPC90194
Remote Similarity 0.6667 NPC9687
Remote Similarity 0.6667 NPC118099
Remote Similarity 0.6667 NPC475598
Remote Similarity 0.6667 NPC273907
Remote Similarity 0.6667 NPC151706
Remote Similarity 0.6667 NPC475318
Remote Similarity 0.6667 NPC49577
Remote Similarity 0.6667 NPC22746
Remote Similarity 0.6667 NPC158854
Remote Similarity 0.6667 NPC260045
Remote Similarity 0.6667 NPC293377
Remote Similarity 0.6667 NPC76785
Remote Similarity 0.6667 NPC139326
Remote Similarity 0.6667 NPC197682
Remote Similarity 0.6667 NPC118202
Remote Similarity 0.6667 NPC474811
Remote Similarity 0.6667 NPC79465
Remote Similarity 0.6667 NPC476102

Drug Structure

External Identifiers

TTD   DIB008788
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  499.38
ALogP  1.3377
MLogP  4.1
XLogP  7.6
HDA  6
HBD  3
Rotatable Bonds  19
TPSA  88.65
RO5 Violation  1