Drug Information

Drug ID:  NPD7827
Drug Name:  F-14512
Molecular Formula:  C33H47N5O8
Canonical SMILES:  NCCCNCCCCNCCCNCC(=N[C@H]1[C@H]2COC(=O)[C@@H]2[C@@H](c2c1cc1OCOc1c2)c1cc(OC)c(c(c1)OC)O)O
Standard InCHI:  InChI=1S/C33H47N5O8/c1-42-26-13-20(14-27(43-2)32(26)40)29-21-15-24-25(46-19-45-24)16-22(21)31(23-18-44-33(41)30(23)29)38-28(39)17-37-12-6-11-36-9-4-3-8-35-10-5-7-34/h13-16,23,29-31,35-37,40H,3-12,17-19,34H2,1-2H3,(H,38,39)/t23-,29+,30-,31+/m0/s1
Standard InCHIKey:  NUZMJDHDPVKFJN-TYDXHICZSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7827

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 0.8071 NPC476576
Intermediate Similarity 0.8071 NPC186546
Intermediate Similarity 0.802 NPC230098
Intermediate Similarity 0.7933 NPC46990
Intermediate Similarity 0.7929 NPC57036
Intermediate Similarity 0.7923 NPC11708
Intermediate Similarity 0.7921 NPC281629
Intermediate Similarity 0.7861 NPC117717
Intermediate Similarity 0.785 NPC470642
Intermediate Similarity 0.7817 NPC477561
Intermediate Similarity 0.7817 NPC476574
Intermediate Similarity 0.7817 NPC312918
Intermediate Similarity 0.7817 NPC155442
Intermediate Similarity 0.7805 NPC469689
Intermediate Similarity 0.7805 NPC471031
Intermediate Similarity 0.7766 NPC30009
Intermediate Similarity 0.7766 NPC474745
Intermediate Similarity 0.7766 NPC103197
Intermediate Similarity 0.7761 NPC82763
Intermediate Similarity 0.7739 NPC474746
Intermediate Similarity 0.7739 NPC475981
Intermediate Similarity 0.7739 NPC135772
Intermediate Similarity 0.7737 NPC163527
Intermediate Similarity 0.7737 NPC181168
Intermediate Similarity 0.7737 NPC115281
Intermediate Similarity 0.7716 NPC474325
Intermediate Similarity 0.7703 NPC475768
Intermediate Similarity 0.7688 NPC275132
Intermediate Similarity 0.7677 NPC258695
Intermediate Similarity 0.7677 NPC470879
Intermediate Similarity 0.7677 NPC474507
Intermediate Similarity 0.7665 NPC237044
Intermediate Similarity 0.7656 NPC150943
Intermediate Similarity 0.7656 NPC91634
Intermediate Similarity 0.7656 NPC268718
Intermediate Similarity 0.7638 NPC32413
Intermediate Similarity 0.7638 NPC474506
Intermediate Similarity 0.7626 NPC23219
Intermediate Similarity 0.7619 NPC80472
Intermediate Similarity 0.7614 NPC304675
Intermediate Similarity 0.7576 NPC148709
Intermediate Similarity 0.7576 NPC173416
Intermediate Similarity 0.7576 NPC476577
Intermediate Similarity 0.7576 NPC112575
Intermediate Similarity 0.7574 NPC214116
Intermediate Similarity 0.756 NPC202771
Intermediate Similarity 0.756 NPC328700
Intermediate Similarity 0.756 NPC2173
Intermediate Similarity 0.756 NPC119818
Intermediate Similarity 0.7551 NPC474708
Intermediate Similarity 0.7543 NPC314743
Intermediate Similarity 0.7538 NPC116759
Intermediate Similarity 0.7538 NPC14294
Intermediate Similarity 0.7537 NPC29531
Intermediate Similarity 0.7525 NPC477558
Intermediate Similarity 0.7525 NPC128560
Intermediate Similarity 0.7525 NPC229166
Intermediate Similarity 0.7525 NPC199465
Intermediate Similarity 0.7525 NPC179240
Intermediate Similarity 0.7524 NPC33256
Intermediate Similarity 0.7524 NPC125924
Intermediate Similarity 0.7513 NPC185498
Intermediate Similarity 0.7512 NPC24260
Intermediate Similarity 0.7512 NPC476575
Intermediate Similarity 0.7512 NPC116284
Intermediate Similarity 0.75 NPC475845
Intermediate Similarity 0.75 NPC477695
Intermediate Similarity 0.75 NPC237946
Intermediate Similarity 0.75 NPC668
Intermediate Similarity 0.75 NPC174512
Intermediate Similarity 0.75 NPC32373
Intermediate Similarity 0.75 NPC474965
Intermediate Similarity 0.75 NPC293757
Intermediate Similarity 0.7488 NPC474661
Intermediate Similarity 0.7488 NPC124626
Intermediate Similarity 0.7488 NPC475919
Intermediate Similarity 0.7479 NPC319774
Intermediate Similarity 0.7476 NPC469815
Intermediate Similarity 0.7476 NPC469816
Intermediate Similarity 0.7468 NPC131258
Intermediate Similarity 0.7464 NPC475654
Intermediate Similarity 0.7463 NPC474607
Intermediate Similarity 0.7462 NPC477562
Intermediate Similarity 0.7462 NPC69712
Intermediate Similarity 0.7462 NPC474953
Intermediate Similarity 0.7462 NPC6152
Intermediate Similarity 0.7462 NPC26240
Intermediate Similarity 0.7461 NPC19947
Intermediate Similarity 0.7461 NPC207584
Intermediate Similarity 0.745 NPC148693
Intermediate Similarity 0.745 NPC294790
Intermediate Similarity 0.745 NPC320223
Intermediate Similarity 0.745 NPC118633
Intermediate Similarity 0.745 NPC114364
Intermediate Similarity 0.7449 NPC57812
Intermediate Similarity 0.7449 NPC474324
Intermediate Similarity 0.7437 NPC329969
Intermediate Similarity 0.7436 NPC152424
Intermediate Similarity 0.7436 NPC100465
Intermediate Similarity 0.7426 NPC474650
Intermediate Similarity 0.7424 NPC149090
Intermediate Similarity 0.7424 NPC239775
Intermediate Similarity 0.7424 NPC19520
Intermediate Similarity 0.7424 NPC231371
Intermediate Similarity 0.7421 NPC477700
Intermediate Similarity 0.7415 NPC11296
Intermediate Similarity 0.7415 NPC133864
Intermediate Similarity 0.7415 NPC48490
Intermediate Similarity 0.7415 NPC175890
Intermediate Similarity 0.7415 NPC82457
Intermediate Similarity 0.7415 NPC281581
Intermediate Similarity 0.7415 NPC274661
Intermediate Similarity 0.7413 NPC475794
Intermediate Similarity 0.7413 NPC267408
Intermediate Similarity 0.7407 NPC216223
Intermediate Similarity 0.7407 NPC145569
Intermediate Similarity 0.74 NPC474470
Intermediate Similarity 0.7394 NPC101755
Intermediate Similarity 0.7394 NPC65574
Intermediate Similarity 0.7394 NPC304687
Intermediate Similarity 0.7394 NPC104024
Intermediate Similarity 0.7394 NPC80230
Intermediate Similarity 0.7393 NPC286135
Intermediate Similarity 0.7387 NPC252156
Intermediate Similarity 0.7387 NPC477020
Intermediate Similarity 0.7387 NPC192135
Intermediate Similarity 0.7387 NPC66341
Intermediate Similarity 0.7385 NPC119910
Intermediate Similarity 0.7382 NPC477699
Intermediate Similarity 0.7381 NPC242728
Intermediate Similarity 0.7379 NPC60295
Intermediate Similarity 0.7379 NPC191132
Intermediate Similarity 0.7379 NPC475754
Intermediate Similarity 0.7379 NPC319549
Intermediate Similarity 0.7374 NPC152212
Intermediate Similarity 0.7374 NPC306475
Intermediate Similarity 0.7368 NPC215098
Intermediate Similarity 0.7368 NPC46744
Intermediate Similarity 0.7368 NPC50548
Intermediate Similarity 0.7368 NPC73020
Intermediate Similarity 0.7368 NPC14622
Intermediate Similarity 0.7368 NPC149505
Intermediate Similarity 0.7368 NPC124302
Intermediate Similarity 0.7368 NPC70290
Intermediate Similarity 0.736 NPC204947
Intermediate Similarity 0.736 NPC190332
Intermediate Similarity 0.736 NPC181653
Intermediate Similarity 0.7356 NPC470646
Intermediate Similarity 0.735 NPC187678
Intermediate Similarity 0.7347 NPC115624
Intermediate Similarity 0.7347 NPC288149
Intermediate Similarity 0.7344 NPC245948
Intermediate Similarity 0.7344 NPC178574
Intermediate Similarity 0.7344 NPC65591
Intermediate Similarity 0.7343 NPC94499
Intermediate Similarity 0.734 NPC248642
Intermediate Similarity 0.733 NPC32079
Intermediate Similarity 0.733 NPC13985
Intermediate Similarity 0.733 NPC210642
Intermediate Similarity 0.7327 NPC99179
Intermediate Similarity 0.7327 NPC126284
Intermediate Similarity 0.7327 NPC244554
Intermediate Similarity 0.7323 NPC182257
Intermediate Similarity 0.7323 NPC222531
Intermediate Similarity 0.7321 NPC234318
Intermediate Similarity 0.7321 NPC144314
Intermediate Similarity 0.732 NPC329837
Intermediate Similarity 0.7317 NPC162694
Intermediate Similarity 0.7316 NPC177476
Intermediate Similarity 0.7316 NPC262455
Intermediate Similarity 0.7313 NPC115343
Intermediate Similarity 0.7313 NPC1291
Intermediate Similarity 0.7308 NPC30182
Intermediate Similarity 0.7308 NPC478092
Intermediate Similarity 0.7308 NPC478091
Intermediate Similarity 0.7308 NPC471563
Intermediate Similarity 0.7308 NPC473589
Intermediate Similarity 0.7306 NPC136757
Intermediate Similarity 0.7304 NPC156576
Intermediate Similarity 0.73 NPC117911
Intermediate Similarity 0.73 NPC289743
Intermediate Similarity 0.73 NPC110374
Intermediate Similarity 0.7299 NPC226652
Intermediate Similarity 0.7299 NPC314100
Intermediate Similarity 0.7299 NPC120671
Intermediate Similarity 0.7299 NPC72788
Intermediate Similarity 0.7296 NPC96593
Intermediate Similarity 0.7295 NPC226708
Intermediate Similarity 0.7292 NPC473786
Intermediate Similarity 0.7286 NPC118274
Intermediate Similarity 0.7286 NPC168753
Intermediate Similarity 0.7282 NPC237579
Intermediate Similarity 0.7282 NPC283207
Intermediate Similarity 0.7282 NPC174122
Intermediate Similarity 0.7282 NPC64140
Intermediate Similarity 0.7277 NPC329816
Intermediate Similarity 0.7277 NPC24425
Intermediate Similarity 0.7273 NPC100566
Intermediate Similarity 0.7273 NPC149962
Intermediate Similarity 0.7273 NPC210918

Drug Structure

External Identifiers

TTD   DIB008738
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  641.34
ALogP  -4.9378
MLogP  3.66
XLogP  0.603
HDA  8
HBD  6
Rotatable Bonds  23
TPSA  178.15
RO5 Violation  2