Drug Information

Drug ID:  NPD8434
Drug Name:  Milataxel
Molecular Formula:  C45H56O16
Canonical SMILES:  CCC(=O)O[C@H]1C[C@H]2OC[C@]2(C2[C@]1(C)C(=O)[C@H](O)C1=C(C)[C@H](C[C@@]([C@H]2OC(=O)c2ccccc2)(C1(C)C)O)OC(=O)[C@@H]([C@H](c1ccco1)CC(=O)OC(C)(C)C)O)OC(=O)C
Standard InCHI:  InChI=1S/C45H56O16/c1-10-31(47)58-29-20-30-44(22-56-30,60-24(3)46)36-38(59-39(52)25-15-12-11-13-16-25)45(54)21-28(23(2)33(42(45,7)8)35(50)37(51)43(29,36)9)57-40(53)34(49)26(27-17-14-18-55-27)19-32(48)61-41(4,5)6/h11-18,26,28-30,34-36,38,49-50,54H,10,19-22H2,1-9H3/t26-,28-,29-,30+,34+,35+,36?,38-,43+,44-,45+/m0/s1
Standard InCHIKey:  GJQWFXNJAXOCBV-XVGNUGADSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8434

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
High Similarity 0.9048 NPC121995
High Similarity 0.8982 NPC68848
High Similarity 0.8941 NPC296558
High Similarity 0.8929 NPC88841
High Similarity 0.8929 NPC288602
High Similarity 0.8882 NPC270312
High Similarity 0.8869 NPC188649
High Similarity 0.8869 NPC18986
High Similarity 0.8837 NPC294512
High Similarity 0.8824 NPC470875
High Similarity 0.8824 NPC475779
High Similarity 0.8817 NPC285567
High Similarity 0.8817 NPC283209
High Similarity 0.881 NPC287559
High Similarity 0.8802 NPC194499
High Similarity 0.8802 NPC195954
High Similarity 0.8802 NPC88007
High Similarity 0.8772 NPC472775
High Similarity 0.8772 NPC472774
High Similarity 0.8765 NPC56358
High Similarity 0.8765 NPC470940
High Similarity 0.8765 NPC469849
High Similarity 0.8765 NPC276551
High Similarity 0.8757 NPC329938
High Similarity 0.8757 NPC79571
High Similarity 0.8743 NPC41880
High Similarity 0.8728 NPC475237
High Similarity 0.8728 NPC475641
High Similarity 0.8721 NPC471397
High Similarity 0.8706 NPC475039
High Similarity 0.8706 NPC476035
High Similarity 0.8706 NPC292389
High Similarity 0.8706 NPC469338
High Similarity 0.8706 NPC14499
High Similarity 0.8698 NPC8389
High Similarity 0.8698 NPC477402
High Similarity 0.8686 NPC56953
High Similarity 0.8686 NPC176413
High Similarity 0.8663 NPC173516
High Similarity 0.8647 NPC200782
High Similarity 0.8647 NPC69028
High Similarity 0.8647 NPC82851
High Similarity 0.8636 NPC472665
High Similarity 0.8614 NPC248265
High Similarity 0.8614 NPC11588
High Similarity 0.8614 NPC134685
High Similarity 0.8614 NPC229545
High Similarity 0.8613 NPC160651
High Similarity 0.8605 NPC86800
High Similarity 0.8605 NPC277618
High Similarity 0.8596 NPC477405
High Similarity 0.8596 NPC472773
High Similarity 0.858 NPC173544
High Similarity 0.858 NPC304692
High Similarity 0.858 NPC7059
High Similarity 0.8563 NPC121615
High Similarity 0.8563 NPC114357
High Similarity 0.8563 NPC88593
High Similarity 0.8563 NPC155329
High Similarity 0.8563 NPC294511
High Similarity 0.8563 NPC259144
High Similarity 0.8563 NPC302392
High Similarity 0.8555 NPC473766
High Similarity 0.8555 NPC472282
High Similarity 0.8555 NPC473753
High Similarity 0.8547 NPC476857
High Similarity 0.8547 NPC476858
High Similarity 0.8547 NPC476856
High Similarity 0.8547 NPC276735
High Similarity 0.8538 NPC472771
High Similarity 0.8529 NPC475967
High Similarity 0.8529 NPC477403
High Similarity 0.8529 NPC140952
High Similarity 0.8529 NPC474611
High Similarity 0.8523 NPC471632
High Similarity 0.8521 NPC104736
High Similarity 0.8521 NPC469485
High Similarity 0.8503 NPC219419
Intermediate Similarity 0.8494 NPC197037
Intermediate Similarity 0.8494 NPC69647
Intermediate Similarity 0.8494 NPC125182
Intermediate Similarity 0.8488 NPC51568
Intermediate Similarity 0.8488 NPC234660
Intermediate Similarity 0.848 NPC472653
Intermediate Similarity 0.8471 NPC472776
Intermediate Similarity 0.8471 NPC249021
Intermediate Similarity 0.8471 NPC81405
Intermediate Similarity 0.8471 NPC472778
Intermediate Similarity 0.8471 NPC36655
Intermediate Similarity 0.8471 NPC472777
Intermediate Similarity 0.8471 NPC261597
Intermediate Similarity 0.8462 NPC264943
Intermediate Similarity 0.8462 NPC75310
Intermediate Similarity 0.8457 NPC118086
Intermediate Similarity 0.8452 NPC21410
Intermediate Similarity 0.8452 NPC473670
Intermediate Similarity 0.8448 NPC476861
Intermediate Similarity 0.8448 NPC476850
Intermediate Similarity 0.8448 NPC476853
Intermediate Similarity 0.8443 NPC212257
Intermediate Similarity 0.8443 NPC228842
Intermediate Similarity 0.8439 NPC470182
Intermediate Similarity 0.8439 NPC271657
Intermediate Similarity 0.8434 NPC91730
Intermediate Similarity 0.843 NPC193798
Intermediate Similarity 0.843 NPC5079
Intermediate Similarity 0.843 NPC149896
Intermediate Similarity 0.843 NPC263432
Intermediate Similarity 0.8402 NPC114880
Intermediate Similarity 0.84 NPC271235
Intermediate Similarity 0.84 NPC291742
Intermediate Similarity 0.84 NPC472652
Intermediate Similarity 0.84 NPC255787
Intermediate Similarity 0.8398 NPC247563
Intermediate Similarity 0.8398 NPC242068
Intermediate Similarity 0.8391 NPC472141
Intermediate Similarity 0.8391 NPC23387
Intermediate Similarity 0.8389 NPC254588
Intermediate Similarity 0.8383 NPC211625
Intermediate Similarity 0.8382 NPC39986
Intermediate Similarity 0.8382 NPC134254
Intermediate Similarity 0.8382 NPC302369
Intermediate Similarity 0.8382 NPC224394
Intermediate Similarity 0.8382 NPC663
Intermediate Similarity 0.8373 NPC255414
Intermediate Similarity 0.8372 NPC470789
Intermediate Similarity 0.8372 NPC25255
Intermediate Similarity 0.8371 NPC167340
Intermediate Similarity 0.8363 NPC167142
Intermediate Similarity 0.8363 NPC472283
Intermediate Similarity 0.8363 NPC472772
Intermediate Similarity 0.8363 NPC45101
Intermediate Similarity 0.8353 NPC476262
Intermediate Similarity 0.8353 NPC44675
Intermediate Similarity 0.8353 NPC214541
Intermediate Similarity 0.8353 NPC472393
Intermediate Similarity 0.8353 NPC469336
Intermediate Similarity 0.8352 NPC470995
Intermediate Similarity 0.8343 NPC310572
Intermediate Similarity 0.8343 NPC475777
Intermediate Similarity 0.8343 NPC472651
Intermediate Similarity 0.8343 NPC469503
Intermediate Similarity 0.8333 NPC261184
Intermediate Similarity 0.8333 NPC476860
Intermediate Similarity 0.8333 NPC123088
Intermediate Similarity 0.8324 NPC470792
Intermediate Similarity 0.8324 NPC290400
Intermediate Similarity 0.8324 NPC18347
Intermediate Similarity 0.8324 NPC96443
Intermediate Similarity 0.8324 NPC478177
Intermediate Similarity 0.8315 NPC471437
Intermediate Similarity 0.8315 NPC94763
Intermediate Similarity 0.8314 NPC473368
Intermediate Similarity 0.8314 NPC475295
Intermediate Similarity 0.8314 NPC475226
Intermediate Similarity 0.8314 NPC473473
Intermediate Similarity 0.8314 NPC307383
Intermediate Similarity 0.8313 NPC217918
Intermediate Similarity 0.8297 NPC105395
Intermediate Similarity 0.8297 NPC186746
Intermediate Similarity 0.8294 NPC217091
Intermediate Similarity 0.8294 NPC282445
Intermediate Similarity 0.8294 NPC106895
Intermediate Similarity 0.8294 NPC178932
Intermediate Similarity 0.8287 NPC473607
Intermediate Similarity 0.8286 NPC308156
Intermediate Similarity 0.8286 NPC97574
Intermediate Similarity 0.8286 NPC93172
Intermediate Similarity 0.8278 NPC11062
Intermediate Similarity 0.8276 NPC471493
Intermediate Similarity 0.8276 NPC472139
Intermediate Similarity 0.8274 NPC471103
Intermediate Similarity 0.8274 NPC51602
Intermediate Similarity 0.8268 NPC469633
Intermediate Similarity 0.8266 NPC335761
Intermediate Similarity 0.8263 NPC71821
Intermediate Similarity 0.8256 NPC286722
Intermediate Similarity 0.8256 NPC187149
Intermediate Similarity 0.8256 NPC246841
Intermediate Similarity 0.8256 NPC470118
Intermediate Similarity 0.8256 NPC299038
Intermediate Similarity 0.8256 NPC1408
Intermediate Similarity 0.8253 NPC5676
Intermediate Similarity 0.8249 NPC82602
Intermediate Similarity 0.8249 NPC44602
Intermediate Similarity 0.8249 NPC473094
Intermediate Similarity 0.8246 NPC35000
Intermediate Similarity 0.8246 NPC281258
Intermediate Similarity 0.8246 NPC92979
Intermediate Similarity 0.8239 NPC472784
Intermediate Similarity 0.8235 NPC476201
Intermediate Similarity 0.8235 NPC282239
Intermediate Similarity 0.8235 NPC472549
Intermediate Similarity 0.8235 NPC33938
Intermediate Similarity 0.8235 NPC268905
Intermediate Similarity 0.8235 NPC246164
Intermediate Similarity 0.8229 NPC61967
Intermediate Similarity 0.8229 NPC27541
Intermediate Similarity 0.8229 NPC62692
Intermediate Similarity 0.8229 NPC126984

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  852.36
ALogP  -0.7858
MLogP  4.65
XLogP  3.918
HDA  15
HBD  3
Rotatable Bonds  29
TPSA  231.63
RO5 Violation  2