Drug Information

Drug ID:  NPD6787
Drug Name:  Talmapimod
Molecular Formula:  C27H30ClFN4O3
Canonical SMILES:  Fc1ccc(cc1)CN1C[C@@H](C)N(C[C@@H]1C)C(=O)c1cc2c(cn(c2cc1Cl)C)C(=O)C(=O)N(C)C
Standard InCHI:  InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1
Standard InCHIKey:  ZMELOYOKMZBMRB-DLBZAZTESA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6787

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 0.7826 NPC317701
Intermediate Similarity 0.7778 NPC477003
Intermediate Similarity 0.7723 NPC476460
Intermediate Similarity 0.7692 NPC469529
Intermediate Similarity 0.765 NPC133003
Intermediate Similarity 0.7617 NPC114637
Intermediate Similarity 0.7586 NPC324091
Intermediate Similarity 0.7487 NPC70949
Intermediate Similarity 0.7452 NPC134657
Intermediate Similarity 0.745 NPC73994
Intermediate Similarity 0.7436 NPC56233
Intermediate Similarity 0.7413 NPC191415
Intermediate Similarity 0.7391 NPC326422
Intermediate Similarity 0.735 NPC157583
Intermediate Similarity 0.735 NPC284775
Intermediate Similarity 0.7333 NPC478182
Intermediate Similarity 0.7308 NPC304203
Intermediate Similarity 0.7299 NPC81535
Intermediate Similarity 0.7299 NPC477004
Intermediate Similarity 0.7282 NPC478185
Intermediate Similarity 0.7264 NPC83774
Intermediate Similarity 0.7245 NPC265100
Intermediate Similarity 0.7238 NPC472116
Intermediate Similarity 0.7238 NPC128244
Intermediate Similarity 0.722 NPC99939
Intermediate Similarity 0.722 NPC308931
Intermediate Similarity 0.7214 NPC151635
Intermediate Similarity 0.7206 NPC470205
Intermediate Similarity 0.7204 NPC167710
Intermediate Similarity 0.7194 NPC194881
Intermediate Similarity 0.7194 NPC242116
Intermediate Similarity 0.7192 NPC61011
Intermediate Similarity 0.7184 NPC17273
Intermediate Similarity 0.7184 NPC141612
Intermediate Similarity 0.7184 NPC135601
Intermediate Similarity 0.7179 NPC293487
Intermediate Similarity 0.7178 NPC237188
Intermediate Similarity 0.7156 NPC102592
Intermediate Similarity 0.7156 NPC79356
Intermediate Similarity 0.715 NPC281094
Intermediate Similarity 0.7129 NPC473763
Intermediate Similarity 0.7129 NPC117244
Intermediate Similarity 0.7122 NPC102755
Intermediate Similarity 0.7115 NPC255909
Intermediate Similarity 0.7114 NPC161861
Intermediate Similarity 0.7098 NPC470679
Intermediate Similarity 0.7098 NPC217021
Intermediate Similarity 0.7095 NPC216550
Intermediate Similarity 0.7089 NPC474916
Intermediate Similarity 0.7087 NPC46895
Intermediate Similarity 0.7087 NPC21429
Intermediate Similarity 0.7085 NPC478183
Intermediate Similarity 0.7071 NPC478184
Intermediate Similarity 0.7059 NPC471193
Intermediate Similarity 0.7059 NPC153980
Intermediate Similarity 0.7059 NPC6865
Intermediate Similarity 0.7059 NPC11126
Intermediate Similarity 0.7059 NPC471194
Intermediate Similarity 0.7059 NPC248462
Intermediate Similarity 0.7035 NPC115232
Intermediate Similarity 0.703 NPC252572
Intermediate Similarity 0.7019 NPC94752
Intermediate Similarity 0.7015 NPC32534
Intermediate Similarity 0.7015 NPC471943
Intermediate Similarity 0.7014 NPC72956
Intermediate Similarity 0.701 NPC472260
Intermediate Similarity 0.701 NPC70406
Intermediate Similarity 0.7005 NPC80681
Intermediate Similarity 0.7005 NPC477591
Intermediate Similarity 0.7005 NPC228835
Remote Similarity 0.6985 NPC271797
Remote Similarity 0.6985 NPC21174
Remote Similarity 0.6977 NPC237414
Remote Similarity 0.6976 NPC12649
Remote Similarity 0.6974 NPC251391
Remote Similarity 0.6959 NPC313889
Remote Similarity 0.6954 NPC477887
Remote Similarity 0.6952 NPC473666
Remote Similarity 0.6952 NPC103119
Remote Similarity 0.6939 NPC229055
Remote Similarity 0.6931 NPC91895
Remote Similarity 0.6912 NPC471944
Remote Similarity 0.6908 NPC470677
Remote Similarity 0.6904 NPC476464
Remote Similarity 0.6889 NPC471192
Remote Similarity 0.6881 NPC57398
Remote Similarity 0.6872 NPC473878
Remote Similarity 0.6866 NPC42372
Remote Similarity 0.6866 NPC121327
Remote Similarity 0.686 NPC24864
Remote Similarity 0.6854 NPC47190
Remote Similarity 0.6847 NPC65080
Remote Similarity 0.6847 NPC116961
Remote Similarity 0.6845 NPC234987
Remote Similarity 0.6842 NPC258480
Remote Similarity 0.6842 NPC467063
Remote Similarity 0.6842 NPC32002
Remote Similarity 0.6842 NPC315348
Remote Similarity 0.6829 NPC293216
Remote Similarity 0.6829 NPC469938
Remote Similarity 0.6825 NPC251722
Remote Similarity 0.6825 NPC17059
Remote Similarity 0.6825 NPC314102
Remote Similarity 0.6821 NPC123906
Remote Similarity 0.6818 NPC88115
Remote Similarity 0.6814 NPC322064
Remote Similarity 0.6804 NPC143977
Remote Similarity 0.6804 NPC106757
Remote Similarity 0.68 NPC470680
Remote Similarity 0.68 NPC100104
Remote Similarity 0.6794 NPC159125
Remote Similarity 0.6786 NPC40070
Remote Similarity 0.6782 NPC233380
Remote Similarity 0.6779 NPC15840
Remote Similarity 0.6777 NPC478077
Remote Similarity 0.6776 NPC272458
Remote Similarity 0.6774 NPC34837
Remote Similarity 0.6769 NPC105811
Remote Similarity 0.6763 NPC64436
Remote Similarity 0.6756 NPC470702
Remote Similarity 0.6756 NPC473218
Remote Similarity 0.6753 NPC229893
Remote Similarity 0.6753 NPC467188
Remote Similarity 0.6753 NPC476817
Remote Similarity 0.6746 NPC113626
Remote Similarity 0.6743 NPC268744
Remote Similarity 0.6743 NPC475914
Remote Similarity 0.6743 NPC201266
Remote Similarity 0.6743 NPC153123
Remote Similarity 0.6743 NPC220797
Remote Similarity 0.6743 NPC474318
Remote Similarity 0.6737 NPC65408
Remote Similarity 0.6728 NPC227582
Remote Similarity 0.6727 NPC328318
Remote Similarity 0.6727 NPC328596
Remote Similarity 0.6726 NPC116555
Remote Similarity 0.6726 NPC470703
Remote Similarity 0.6718 NPC478186
Remote Similarity 0.6714 NPC117027
Remote Similarity 0.6714 NPC143533
Remote Similarity 0.6712 NPC166209
Remote Similarity 0.6712 NPC13456
Remote Similarity 0.6712 NPC77241
Remote Similarity 0.6712 NPC269203
Remote Similarity 0.6711 NPC27041
Remote Similarity 0.67 NPC76982
Remote Similarity 0.6699 NPC16659
Remote Similarity 0.6699 NPC477042
Remote Similarity 0.6699 NPC88110
Remote Similarity 0.6698 NPC471386
Remote Similarity 0.6698 NPC66210
Remote Similarity 0.6696 NPC323969
Remote Similarity 0.6682 NPC472293
Remote Similarity 0.6681 NPC281049
Remote Similarity 0.6667 NPC74413
Remote Similarity 0.6667 NPC474492
Remote Similarity 0.6667 NPC81802
Remote Similarity 0.6667 NPC472210
Remote Similarity 0.6667 NPC327592
Remote Similarity 0.6667 NPC269886
Remote Similarity 0.6667 NPC247735
Remote Similarity 0.6667 NPC472295
Remote Similarity 0.6667 NPC472259
Remote Similarity 0.6651 NPC282103
Remote Similarity 0.6651 NPC265710
Remote Similarity 0.665 NPC102664
Remote Similarity 0.6637 NPC317373
Remote Similarity 0.6637 NPC238457
Remote Similarity 0.6636 NPC294693
Remote Similarity 0.6636 NPC252338
Remote Similarity 0.6632 NPC238499
Remote Similarity 0.6622 NPC162860
Remote Similarity 0.6622 NPC478158
Remote Similarity 0.662 NPC472292
Remote Similarity 0.662 NPC314058
Remote Similarity 0.662 NPC316018
Remote Similarity 0.6619 NPC91179
Remote Similarity 0.6607 NPC54420
Remote Similarity 0.6605 NPC154339
Remote Similarity 0.6604 NPC472119
Remote Similarity 0.6603 NPC14113
Remote Similarity 0.6603 NPC473380
Remote Similarity 0.6603 NPC145885
Remote Similarity 0.6603 NPC240088
Remote Similarity 0.6603 NPC84827
Remote Similarity 0.6601 NPC214106
Remote Similarity 0.66 NPC209362
Remote Similarity 0.6599 NPC100726
Remote Similarity 0.6594 NPC470732
Remote Similarity 0.6594 NPC470731
Remote Similarity 0.6591 NPC472297
Remote Similarity 0.6591 NPC472296
Remote Similarity 0.659 NPC267343
Remote Similarity 0.6589 NPC472323
Remote Similarity 0.6582 NPC470440
Remote Similarity 0.6582 NPC315062
Remote Similarity 0.6578 NPC266249
Remote Similarity 0.6577 NPC260900
Remote Similarity 0.6573 NPC472107
Remote Similarity 0.6573 NPC79062

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  512.20
ALogP  0.0605
MLogP  3.44
XLogP  3.363
HDA  7
HBD  0
Rotatable Bonds  14
TPSA  65.86
RO5 Violation  0