Drug Information

Drug ID:  NPD6727
Drug Name:  LL-3858
Molecular Formula:  C27H25Cl2N5O4
Canonical SMILES:  Clc1ccc(c(c1)Cl)/C=N/N(C(=O)c1ccncc1)CC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2
Standard InCHI:  InChI=1S/C27H25Cl2N5O4/c28-22-3-2-21(23(29)14-22)15-31-34(27(36)20-5-7-30-8-6-20)17-26(35)33-11-9-32(10-12-33)16-19-1-4-24-25(13-19)38-18-37-24/h1-8,13-15H,9-12,16-18H2/b31-15+
Standard InCHIKey:  YVCFPECSPFTZEV-IBBHUPRXSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6727

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 0.7389 NPC313189
Intermediate Similarity 0.7375 NPC253675
Intermediate Similarity 0.7353 NPC278525
Intermediate Similarity 0.7348 NPC236668
Intermediate Similarity 0.7333 NPC22481
Intermediate Similarity 0.7316 NPC146976
Intermediate Similarity 0.7313 NPC135549
Intermediate Similarity 0.7304 NPC53069
Intermediate Similarity 0.7304 NPC296482
Intermediate Similarity 0.7304 NPC202768
Intermediate Similarity 0.7277 NPC477019
Intermediate Similarity 0.7273 NPC108342
Intermediate Similarity 0.7243 NPC189903
Intermediate Similarity 0.7243 NPC182907
Intermediate Similarity 0.7229 NPC96405
Intermediate Similarity 0.7229 NPC171409
Intermediate Similarity 0.7154 NPC210296
Intermediate Similarity 0.7143 NPC166722
Intermediate Similarity 0.7124 NPC234197
Intermediate Similarity 0.708 NPC4071
Intermediate Similarity 0.708 NPC476578
Intermediate Similarity 0.708 NPC476582
Intermediate Similarity 0.7068 NPC124313
Intermediate Similarity 0.7056 NPC84164
Intermediate Similarity 0.7056 NPC207283
Intermediate Similarity 0.704 NPC133140
Intermediate Similarity 0.704 NPC195268
Intermediate Similarity 0.7035 NPC127085
Intermediate Similarity 0.7029 NPC210434
Intermediate Similarity 0.7009 NPC251160
Intermediate Similarity 0.7 NPC16452
Intermediate Similarity 0.7 NPC476581
Intermediate Similarity 0.7 NPC36229
Remote Similarity 0.6996 NPC24019
Remote Similarity 0.6976 NPC471614
Remote Similarity 0.6946 NPC54066
Remote Similarity 0.6929 NPC183537
Remote Similarity 0.6923 NPC290689
Remote Similarity 0.6907 NPC271215
Remote Similarity 0.6907 NPC149471
Remote Similarity 0.687 NPC31930
Remote Similarity 0.6863 NPC77878
Remote Similarity 0.6851 NPC188420
Remote Similarity 0.6823 NPC116701
Remote Similarity 0.6815 NPC90875
Remote Similarity 0.6802 NPC233334
Remote Similarity 0.6797 NPC9482
Remote Similarity 0.6793 NPC202605
Remote Similarity 0.6793 NPC112206
Remote Similarity 0.6792 NPC23614
Remote Similarity 0.6792 NPC100079
Remote Similarity 0.6783 NPC303374
Remote Similarity 0.6781 NPC210256
Remote Similarity 0.678 NPC470020
Remote Similarity 0.6766 NPC82548
Remote Similarity 0.6746 NPC99891
Remote Similarity 0.6736 NPC235076
Remote Similarity 0.6712 NPC206201
Remote Similarity 0.6694 NPC46451
Remote Similarity 0.6667 NPC174758
Remote Similarity 0.6667 NPC204385
Remote Similarity 0.6653 NPC322482
Remote Similarity 0.6653 NPC204446
Remote Similarity 0.664 NPC172222
Remote Similarity 0.6638 NPC5374
Remote Similarity 0.6627 NPC15406
Remote Similarity 0.6627 NPC75179
Remote Similarity 0.6626 NPC308906
Remote Similarity 0.6614 NPC119134
Remote Similarity 0.6589 NPC270515
Remote Similarity 0.6557 NPC168209
Remote Similarity 0.6545 NPC118121
Remote Similarity 0.6538 NPC137353
Remote Similarity 0.6527 NPC174672
Remote Similarity 0.6525 NPC207971
Remote Similarity 0.6524 NPC71124
Remote Similarity 0.6522 NPC295228
Remote Similarity 0.6502 NPC274982
Remote Similarity 0.6498 NPC289086
Remote Similarity 0.6488 NPC266931
Remote Similarity 0.6478 NPC243633
Remote Similarity 0.6478 NPC216612
Remote Similarity 0.6478 NPC175150
Remote Similarity 0.6471 NPC101350
Remote Similarity 0.6468 NPC471004
Remote Similarity 0.6466 NPC470018
Remote Similarity 0.6459 NPC72905
Remote Similarity 0.644 NPC74575
Remote Similarity 0.644 NPC157931
Remote Similarity 0.6431 NPC235685
Remote Similarity 0.6429 NPC268077
Remote Similarity 0.6429 NPC201508
Remote Similarity 0.6422 NPC254957
Remote Similarity 0.6417 NPC287208
Remote Similarity 0.6414 NPC246381
Remote Similarity 0.6414 NPC295898
Remote Similarity 0.6413 NPC312872
Remote Similarity 0.6412 NPC56271
Remote Similarity 0.6409 NPC228206
Remote Similarity 0.6409 NPC472434
Remote Similarity 0.6408 NPC12100
Remote Similarity 0.6403 NPC49547
Remote Similarity 0.6397 NPC323969
Remote Similarity 0.6393 NPC55470
Remote Similarity 0.6386 NPC122436
Remote Similarity 0.6378 NPC96584
Remote Similarity 0.6378 NPC141053
Remote Similarity 0.6378 NPC255800
Remote Similarity 0.6375 NPC193238
Remote Similarity 0.6372 NPC5167
Remote Similarity 0.6371 NPC316224
Remote Similarity 0.6371 NPC17305
Remote Similarity 0.6367 NPC191489
Remote Similarity 0.6356 NPC287437
Remote Similarity 0.6349 NPC471762
Remote Similarity 0.6345 NPC280272
Remote Similarity 0.6345 NPC122463
Remote Similarity 0.6341 NPC305984
Remote Similarity 0.634 NPC472435
Remote Similarity 0.6333 NPC309498
Remote Similarity 0.6331 NPC174049
Remote Similarity 0.6331 NPC472099
Remote Similarity 0.6328 NPC477549
Remote Similarity 0.6328 NPC470017
Remote Similarity 0.632 NPC471650
Remote Similarity 0.6318 NPC168922
Remote Similarity 0.6316 NPC473822
Remote Similarity 0.6316 NPC53534
Remote Similarity 0.6312 NPC26543
Remote Similarity 0.6311 NPC264176
Remote Similarity 0.6311 NPC472098
Remote Similarity 0.631 NPC186351
Remote Similarity 0.631 NPC257851
Remote Similarity 0.6308 NPC142385
Remote Similarity 0.6304 NPC116007
Remote Similarity 0.6304 NPC470022
Remote Similarity 0.63 NPC271792
Remote Similarity 0.6299 NPC260434
Remote Similarity 0.6296 NPC132385
Remote Similarity 0.6296 NPC167860
Remote Similarity 0.6296 NPC123976
Remote Similarity 0.6293 NPC471593
Remote Similarity 0.629 NPC17565
Remote Similarity 0.6285 NPC66777
Remote Similarity 0.6276 NPC211813
Remote Similarity 0.6275 NPC473513
Remote Similarity 0.6273 NPC100734
Remote Similarity 0.6273 NPC315634
Remote Similarity 0.6273 NPC88923
Remote Similarity 0.6269 NPC472436
Remote Similarity 0.6266 NPC470164
Remote Similarity 0.6266 NPC323345
Remote Similarity 0.6265 NPC128115
Remote Similarity 0.6259 NPC328928
Remote Similarity 0.6255 NPC146724
Remote Similarity 0.6255 NPC41501
Remote Similarity 0.625 NPC169387
Remote Similarity 0.625 NPC477259
Remote Similarity 0.6236 NPC161801
Remote Similarity 0.6236 NPC152620
Remote Similarity 0.6234 NPC83511
Remote Similarity 0.623 NPC477900
Remote Similarity 0.623 NPC477899
Remote Similarity 0.6228 NPC85613
Remote Similarity 0.6225 NPC193267
Remote Similarity 0.6225 NPC213530
Remote Similarity 0.6224 NPC285558
Remote Similarity 0.6221 NPC208522
Remote Similarity 0.622 NPC151781
Remote Similarity 0.622 NPC162530
Remote Similarity 0.622 NPC316181
Remote Similarity 0.622 NPC74562
Remote Similarity 0.6212 NPC91868
Remote Similarity 0.6212 NPC63971
Remote Similarity 0.621 NPC477908
Remote Similarity 0.621 NPC206343
Remote Similarity 0.6208 NPC284685
Remote Similarity 0.6204 NPC242923
Remote Similarity 0.6194 NPC50562
Remote Similarity 0.6194 NPC4421
Remote Similarity 0.6192 NPC470279
Remote Similarity 0.6192 NPC176538
Remote Similarity 0.619 NPC65277
Remote Similarity 0.619 NPC295158
Remote Similarity 0.6187 NPC329631
Remote Similarity 0.6185 NPC212768
Remote Similarity 0.6185 NPC75600
Remote Similarity 0.6185 NPC158020
Remote Similarity 0.6185 NPC6576
Remote Similarity 0.6185 NPC473115
Remote Similarity 0.6185 NPC173080
Remote Similarity 0.6185 NPC473089
Remote Similarity 0.6183 NPC53144
Remote Similarity 0.6183 NPC188400
Remote Similarity 0.6181 NPC478078
Remote Similarity 0.6178 NPC184680
Remote Similarity 0.6175 NPC477903
Remote Similarity 0.6175 NPC60621
Remote Similarity 0.6174 NPC1608
Remote Similarity 0.6172 NPC217176

Drug Structure

External Identifiers

TTD   DIB004522
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  553.13
ALogP  -0.2485
MLogP  3.22
XLogP  4.08
HDA  7
HBD  0
Rotatable Bonds  11
TPSA  87.57
RO5 Violation  0