Drug Information

Drug ID:  NPD7727
Drug Name:  DG-17
Molecular Formula:  C32H42N6O6
Canonical SMILES:  OC(=N)C[C@@H](C(=N[C@H]([C@H](CN(C(C)C)N=C(OC(C)(C)C)O)O)Cc1ccccc1)O)NC(=O)c1ccc2c(n1)cccc2
Standard InCHI:  InChI=1S/C32H42N6O6/c1-20(2)38(37-31(43)44-32(3,4)5)19-27(39)25(17-21-11-7-6-8-12-21)35-30(42)26(18-28(33)40)36-29(41)24-16-15-22-13-9-10-14-23(22)34-24/h6-16,20,25-27,39H,17-19H2,1-5H3,(H2,33,40)(H,35,42)(H,36,41)(H,37,43)/t25-,26-,27-/m0/s1
Standard InCHIKey:  XKCZQDVCAFLJSK-QKDODKLFSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7727

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 0.7751 NPC281049
Intermediate Similarity 0.772 NPC133003
Intermediate Similarity 0.7621 NPC478158
Intermediate Similarity 0.7608 NPC477979
Intermediate Similarity 0.759 NPC94752
Intermediate Similarity 0.7563 NPC324091
Intermediate Similarity 0.7536 NPC162860
Intermediate Similarity 0.7524 NPC478157
Intermediate Similarity 0.7523 NPC478141
Intermediate Similarity 0.7512 NPC75634
Intermediate Similarity 0.7451 NPC471944
Intermediate Similarity 0.744 NPC54420
Intermediate Similarity 0.7437 NPC117244
Intermediate Similarity 0.7437 NPC473763
Intermediate Similarity 0.7436 NPC470205
Intermediate Similarity 0.7415 NPC155143
Intermediate Similarity 0.7415 NPC476874
Intermediate Similarity 0.7409 NPC477516
Intermediate Similarity 0.7406 NPC471192
Intermediate Similarity 0.7395 NPC474896
Intermediate Similarity 0.7379 NPC165599
Intermediate Similarity 0.7376 NPC102592
Intermediate Similarity 0.7376 NPC79356
Intermediate Similarity 0.7371 NPC219336
Intermediate Similarity 0.7366 NPC475506
Intermediate Similarity 0.7361 NPC31097
Intermediate Similarity 0.735 NPC243716
Intermediate Similarity 0.7349 NPC272174
Intermediate Similarity 0.7346 NPC471194
Intermediate Similarity 0.7346 NPC471193
Intermediate Similarity 0.7346 NPC6865
Intermediate Similarity 0.7346 NPC153980
Intermediate Similarity 0.7333 NPC469896
Intermediate Similarity 0.7327 NPC64216
Intermediate Similarity 0.7327 NPC475271
Intermediate Similarity 0.732 NPC15573
Intermediate Similarity 0.732 NPC217372
Intermediate Similarity 0.732 NPC183662
Intermediate Similarity 0.731 NPC470003
Intermediate Similarity 0.7308 NPC471191
Intermediate Similarity 0.7306 NPC469938
Intermediate Similarity 0.7299 NPC72956
Intermediate Similarity 0.729 NPC312645
Intermediate Similarity 0.7277 NPC472210
Intermediate Similarity 0.7277 NPC81802
Intermediate Similarity 0.7277 NPC247735
Intermediate Similarity 0.7277 NPC472295
Intermediate Similarity 0.7277 NPC269886
Intermediate Similarity 0.7273 NPC244741
Intermediate Similarity 0.7256 NPC174788
Intermediate Similarity 0.725 NPC175474
Intermediate Similarity 0.7246 NPC328318
Intermediate Similarity 0.7246 NPC328596
Intermediate Similarity 0.7245 NPC91179
Intermediate Similarity 0.7243 NPC322064
Intermediate Similarity 0.7236 NPC90415
Intermediate Similarity 0.7236 NPC235684
Intermediate Similarity 0.7236 NPC17273
Intermediate Similarity 0.7236 NPC141612
Intermediate Similarity 0.7236 NPC135601
Intermediate Similarity 0.723 NPC472291
Intermediate Similarity 0.723 NPC317752
Intermediate Similarity 0.723 NPC89508
Intermediate Similarity 0.7229 NPC313587
Intermediate Similarity 0.7229 NPC315893
Intermediate Similarity 0.7229 NPC316110
Intermediate Similarity 0.7222 NPC228835
Intermediate Similarity 0.722 NPC473640
Intermediate Similarity 0.7212 NPC317701
Intermediate Similarity 0.7206 NPC472293
Intermediate Similarity 0.7204 NPC107077
Intermediate Similarity 0.7204 NPC477548
Intermediate Similarity 0.7204 NPC223791
Intermediate Similarity 0.7196 NPC322644
Intermediate Similarity 0.7195 NPC56109
Intermediate Similarity 0.7195 NPC191382
Intermediate Similarity 0.7184 NPC472297
Intermediate Similarity 0.7184 NPC472296
Intermediate Similarity 0.7183 NPC318299
Intermediate Similarity 0.7182 NPC24370
Intermediate Similarity 0.7182 NPC319232
Intermediate Similarity 0.7176 NPC82070
Intermediate Similarity 0.7172 NPC159125
Intermediate Similarity 0.717 NPC234999
Intermediate Similarity 0.7169 NPC476817
Intermediate Similarity 0.7165 NPC161861
Intermediate Similarity 0.7164 NPC213629
Intermediate Similarity 0.7163 NPC476114
Intermediate Similarity 0.7162 NPC95240
Intermediate Similarity 0.7157 NPC15840
Intermediate Similarity 0.715 NPC313985
Intermediate Similarity 0.715 NPC54744
Intermediate Similarity 0.715 NPC195461
Intermediate Similarity 0.715 NPC79129
Intermediate Similarity 0.715 NPC49196
Intermediate Similarity 0.715 NPC81654
Intermediate Similarity 0.715 NPC478077
Intermediate Similarity 0.715 NPC249150
Intermediate Similarity 0.7149 NPC261251
Intermediate Similarity 0.7143 NPC472292
Intermediate Similarity 0.7143 NPC317373
Intermediate Similarity 0.7136 NPC21429
Intermediate Similarity 0.7136 NPC171317
Intermediate Similarity 0.7136 NPC203635
Intermediate Similarity 0.7129 NPC472112
Intermediate Similarity 0.7123 NPC155444
Intermediate Similarity 0.7122 NPC245916
Intermediate Similarity 0.7122 NPC472116
Intermediate Similarity 0.7121 NPC113626
Intermediate Similarity 0.7117 NPC100547
Intermediate Similarity 0.7115 NPC300183
Intermediate Similarity 0.7114 NPC472323
Intermediate Similarity 0.7107 NPC11126
Intermediate Similarity 0.7104 NPC214142
Intermediate Similarity 0.7101 NPC192674
Intermediate Similarity 0.7101 NPC100321
Intermediate Similarity 0.7098 NPC54803
Intermediate Similarity 0.7098 NPC321592
Intermediate Similarity 0.7095 NPC327592
Intermediate Similarity 0.7094 NPC129909
Intermediate Similarity 0.7092 NPC151635
Intermediate Similarity 0.7087 NPC141454
Intermediate Similarity 0.7085 NPC472109
Intermediate Similarity 0.7085 NPC472110
Intermediate Similarity 0.7085 NPC322135
Intermediate Similarity 0.7085 NPC243058
Intermediate Similarity 0.7085 NPC223409
Intermediate Similarity 0.7079 NPC196251
Intermediate Similarity 0.7079 NPC63199
Intermediate Similarity 0.7079 NPC111602
Intermediate Similarity 0.7079 NPC102338
Intermediate Similarity 0.7077 NPC252572
Intermediate Similarity 0.7072 NPC34580
Intermediate Similarity 0.7072 NPC124920
Intermediate Similarity 0.7072 NPC476491
Intermediate Similarity 0.7072 NPC304307
Intermediate Similarity 0.7072 NPC118559
Intermediate Similarity 0.7067 NPC284888
Intermediate Similarity 0.7064 NPC52254
Intermediate Similarity 0.7062 NPC471943
Intermediate Similarity 0.7062 NPC472064
Intermediate Similarity 0.7059 NPC472113
Intermediate Similarity 0.7056 NPC320968
Intermediate Similarity 0.7054 NPC474877
Intermediate Similarity 0.7054 NPC14288
Intermediate Similarity 0.7054 NPC475969
Intermediate Similarity 0.7054 NPC475859
Intermediate Similarity 0.7053 NPC50503
Intermediate Similarity 0.7053 NPC52557
Intermediate Similarity 0.705 NPC207851
Intermediate Similarity 0.705 NPC477003
Intermediate Similarity 0.7041 NPC189812
Intermediate Similarity 0.7041 NPC329688
Intermediate Similarity 0.7032 NPC323969
Intermediate Similarity 0.7031 NPC189116
Intermediate Similarity 0.703 NPC17059
Intermediate Similarity 0.7028 NPC270918
Intermediate Similarity 0.7028 NPC474905
Intermediate Similarity 0.7028 NPC323927
Intermediate Similarity 0.7023 NPC475778
Intermediate Similarity 0.7022 NPC89987
Intermediate Similarity 0.7019 NPC293917
Intermediate Similarity 0.7018 NPC477714
Intermediate Similarity 0.7017 NPC472846
Intermediate Similarity 0.7014 NPC473376
Intermediate Similarity 0.7014 NPC314648
Intermediate Similarity 0.7009 NPC14812
Intermediate Similarity 0.7009 NPC477176
Intermediate Similarity 0.7009 NPC470730
Intermediate Similarity 0.7009 NPC477175
Intermediate Similarity 0.7009 NPC470729
Intermediate Similarity 0.7004 NPC57453
Intermediate Similarity 0.7 NPC143533
Intermediate Similarity 0.7 NPC193761
Intermediate Similarity 0.7 NPC472108
Intermediate Similarity 0.7 NPC139291
Remote Similarity 0.6991 NPC70155
Remote Similarity 0.6991 NPC63279
Remote Similarity 0.6991 NPC323752
Remote Similarity 0.699 NPC220151
Remote Similarity 0.699 NPC19692
Remote Similarity 0.699 NPC289299
Remote Similarity 0.699 NPC57994
Remote Similarity 0.6986 NPC254240
Remote Similarity 0.6986 NPC128265
Remote Similarity 0.6986 NPC312870
Remote Similarity 0.6986 NPC199851
Remote Similarity 0.6986 NPC294909
Remote Similarity 0.6982 NPC19170
Remote Similarity 0.6981 NPC315638
Remote Similarity 0.6981 NPC277350
Remote Similarity 0.6981 NPC313796
Remote Similarity 0.6981 NPC314855
Remote Similarity 0.6981 NPC313345
Remote Similarity 0.698 NPC311858
Remote Similarity 0.6978 NPC477177
Remote Similarity 0.6972 NPC79386
Remote Similarity 0.6972 NPC472285
Remote Similarity 0.6972 NPC477715
Remote Similarity 0.697 NPC157583

Drug Structure

External Identifiers

TTD   DIB003176
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  606.32
ALogP  0.0487
MLogP  3.66
XLogP  7.727
HDA  12
HBD  6
Rotatable Bonds  25
TPSA  183.95
RO5 Violation  4