Drug Information

Drug ID:  NPD6092
Drug Name:  MLN-1021
Molecular Formula:  C24H36N10O5S2
Canonical SMILES:  OC(=N[C@H](C(=O)c1nccs1)CCCNC(=N)N)CN=C([C@H](NS(=O)(=O)Cc1ccccc1)CCCNC(=N)N)O
Standard InCHI:  InChI=1S/C24H36N10O5S2/c25-23(26)30-10-4-8-17(20(36)22-29-12-13-40-22)33-19(35)14-32-21(37)18(9-5-11-31-24(27)28)34-41(38,39)15-16-6-2-1-3-7-16/h1-3,6-7,12-13,17-18,34H,4-5,8-11,14-15H2,(H,32,37)(H,33,35)(H4,25,26,30)(H4,27,28,31)/t17-,18+/m0/s1
Standard InCHIKey:  BZGZTAKGLPGMAV-ZWKOTPCHSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6092

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 0.734 NPC161143
Intermediate Similarity 0.7143 NPC239660
Intermediate Similarity 0.7143 NPC106235
Remote Similarity 0.6821 NPC96016
Remote Similarity 0.6699 NPC75498
Remote Similarity 0.6667 NPC475920
Remote Similarity 0.6436 NPC122427
Remote Similarity 0.6429 NPC257511
Remote Similarity 0.6373 NPC165538
Remote Similarity 0.6355 NPC329961
Remote Similarity 0.634 NPC476103
Remote Similarity 0.6263 NPC161242
Remote Similarity 0.6256 NPC475196
Remote Similarity 0.6221 NPC31385
Remote Similarity 0.6221 NPC75726
Remote Similarity 0.6221 NPC110602
Remote Similarity 0.6205 NPC24990
Remote Similarity 0.62 NPC229160
Remote Similarity 0.62 NPC263485
Remote Similarity 0.62 NPC25316
Remote Similarity 0.6181 NPC476080
Remote Similarity 0.6181 NPC475534
Remote Similarity 0.615 NPC475330
Remote Similarity 0.6121 NPC473376
Remote Similarity 0.6119 NPC174652
Remote Similarity 0.6109 NPC238945
Remote Similarity 0.6102 NPC477420
Remote Similarity 0.6102 NPC477418
Remote Similarity 0.61 NPC248454
Remote Similarity 0.6075 NPC138562
Remote Similarity 0.6027 NPC320968
Remote Similarity 0.6019 NPC272483
Remote Similarity 0.6 NPC143325
Remote Similarity 0.599 NPC283219
Remote Similarity 0.598 NPC163055
Remote Similarity 0.5973 NPC54744
Remote Similarity 0.5971 NPC235684
Remote Similarity 0.5961 NPC164228
Remote Similarity 0.5956 NPC89489
Remote Similarity 0.5936 NPC14877
Remote Similarity 0.5936 NPC145178
Remote Similarity 0.5936 NPC475350
Remote Similarity 0.5934 NPC314835
Remote Similarity 0.5924 NPC294693
Remote Similarity 0.592 NPC203468
Remote Similarity 0.592 NPC110500
Remote Similarity 0.592 NPC149155
Remote Similarity 0.5917 NPC323927
Remote Similarity 0.5915 NPC171317
Remote Similarity 0.5911 NPC126709
Remote Similarity 0.5911 NPC248041
Remote Similarity 0.5909 NPC160105
Remote Similarity 0.5891 NPC267885
Remote Similarity 0.5877 NPC64216
Remote Similarity 0.5871 NPC314603
Remote Similarity 0.5859 NPC473317
Remote Similarity 0.5856 NPC251036
Remote Similarity 0.5837 NPC321708
Remote Similarity 0.5837 NPC213629
Remote Similarity 0.5833 NPC300315
Remote Similarity 0.583 NPC41982
Remote Similarity 0.5817 NPC94752
Remote Similarity 0.5812 NPC63279
Remote Similarity 0.5805 NPC153554
Remote Similarity 0.5803 NPC216713
Remote Similarity 0.5801 NPC323244
Remote Similarity 0.5795 NPC324850
Remote Similarity 0.5789 NPC17059
Remote Similarity 0.5787 NPC297642
Remote Similarity 0.5784 NPC84827
Remote Similarity 0.5784 NPC14113
Remote Similarity 0.5784 NPC145885
Remote Similarity 0.5783 NPC125597
Remote Similarity 0.5783 NPC19170
Remote Similarity 0.5769 NPC49051
Remote Similarity 0.5764 NPC17698
Remote Similarity 0.5761 NPC478030
Remote Similarity 0.5755 NPC304187
Remote Similarity 0.5755 NPC473342
Remote Similarity 0.5755 NPC477167
Remote Similarity 0.5755 NPC477166
Remote Similarity 0.5752 NPC79386
Remote Similarity 0.5751 NPC69843
Remote Similarity 0.5737 NPC311658
Remote Similarity 0.5734 NPC476874
Remote Similarity 0.5721 NPC129486
Remote Similarity 0.5721 NPC78020
Remote Similarity 0.5721 NPC228835
Remote Similarity 0.5714 NPC322878
Remote Similarity 0.5714 NPC475532
Remote Similarity 0.5708 NPC297862
Remote Similarity 0.5702 NPC328924
Remote Similarity 0.5699 NPC282531
Remote Similarity 0.5699 NPC300443
Remote Similarity 0.5688 NPC475506
Remote Similarity 0.5686 NPC469938
Remote Similarity 0.5686 NPC165285
Remote Similarity 0.5685 NPC315252
Remote Similarity 0.568 NPC55772
Remote Similarity 0.5672 NPC49954
Remote Similarity 0.5672 NPC474561
Remote Similarity 0.5669 NPC478013
Remote Similarity 0.5667 NPC477937
Remote Similarity 0.5662 NPC155143
Remote Similarity 0.565 NPC162860
Remote Similarity 0.5644 NPC63751
Remote Similarity 0.564 NPC23476
Remote Similarity 0.564 NPC477415
Remote Similarity 0.564 NPC474259
Remote Similarity 0.5636 NPC89987
Remote Similarity 0.5634 NPC473763
Remote Similarity 0.5634 NPC117244
Remote Similarity 0.5631 NPC54420
Remote Similarity 0.5628 NPC279918
Remote Similarity 0.5622 NPC473640
Remote Similarity 0.5622 NPC15068
Remote Similarity 0.5612 NPC259644
Remote Similarity 0.5612 NPC25008
Remote Similarity 0.5612 NPC469760
Remote Similarity 0.5612 NPC469786
Remote Similarity 0.5612 NPC469765
Remote Similarity 0.5612 NPC469763
Remote Similarity 0.5612 NPC73952
Remote Similarity 0.5608 NPC468984
Remote Similarity 0.5606 NPC24617
Remote Similarity 0.5606 NPC469762
Remote Similarity 0.5604 NPC11126
Remote Similarity 0.5602 NPC314114
Remote Similarity 0.56 NPC477417
Remote Similarity 0.56 NPC282231
Remote Similarity 0.56 NPC477419
Remote Similarity 0.56 NPC254088

Drug Structure

External Identifiers

TTD   DIB000845
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  608.23
ALogP  -3.3451
MLogP  2.23
XLogP  1.784
HDA  15
HBD  9
Rotatable Bonds  24
TPSA  301.73
RO5 Violation  3