Drug Information

Drug ID:  NPD6561
Drug Name:  Almitrine Mesylate
Molecular Formula:  C26H29F2N7.CH4O3S
Canonical SMILES:  CS(=O)(=O)O.C=CCN=c1[nH]c(=NCC=C)[nH]c(n1)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F
Standard InCHI:  InChI=1S/C26H29F2N7.CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);1H3,(H,2,3,4)
Standard InCHIKey:  QLOOZWWKRKLKMX-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6561

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 0.7615 NPC322040
Intermediate Similarity 0.7545 NPC329430
Intermediate Similarity 0.7431 NPC470926
Intermediate Similarity 0.7387 NPC108339
Intermediate Similarity 0.7168 NPC471319
Intermediate Similarity 0.7168 NPC471320
Intermediate Similarity 0.7103 NPC169016
Intermediate Similarity 0.7009 NPC119677
Intermediate Similarity 0.7009 NPC239854
Remote Similarity 0.6842 NPC469330
Remote Similarity 0.6842 NPC7067
Remote Similarity 0.6818 NPC258046
Remote Similarity 0.6769 NPC475915
Remote Similarity 0.6767 NPC252794
Remote Similarity 0.675 NPC469974
Remote Similarity 0.6723 NPC291610
Remote Similarity 0.6697 NPC104070
Remote Similarity 0.6693 NPC288232
Remote Similarity 0.6589 NPC313449
Remote Similarity 0.6557 NPC474695
Remote Similarity 0.6542 NPC12857
Remote Similarity 0.6532 NPC164802
Remote Similarity 0.6509 NPC271642
Remote Similarity 0.6462 NPC192209
Remote Similarity 0.6444 NPC52764
Remote Similarity 0.6423 NPC473418
Remote Similarity 0.6415 NPC98976
Remote Similarity 0.6364 NPC231986
Remote Similarity 0.6296 NPC98269
Remote Similarity 0.6296 NPC325662
Remote Similarity 0.6279 NPC187036
Remote Similarity 0.6279 NPC296163
Remote Similarity 0.6279 NPC314141
Remote Similarity 0.627 NPC302790
Remote Similarity 0.625 NPC311242
Remote Similarity 0.6232 NPC145754
Remote Similarity 0.6204 NPC139658
Remote Similarity 0.6195 NPC133162
Remote Similarity 0.6194 NPC326232
Remote Similarity 0.6184 NPC469975
Remote Similarity 0.6174 NPC204141
Remote Similarity 0.6165 NPC264580
Remote Similarity 0.6149 NPC314114
Remote Similarity 0.6148 NPC314192
Remote Similarity 0.6143 NPC9856
Remote Similarity 0.6142 NPC77294
Remote Similarity 0.6111 NPC473498
Remote Similarity 0.6098 NPC474582
Remote Similarity 0.6045 NPC220698
Remote Similarity 0.6038 NPC219246
Remote Similarity 0.6032 NPC167336
Remote Similarity 0.6028 NPC473417
Remote Similarity 0.6019 NPC113000
Remote Similarity 0.6019 NPC122327
Remote Similarity 0.6019 NPC112609
Remote Similarity 0.6019 NPC299134
Remote Similarity 0.6015 NPC313673
Remote Similarity 0.6014 NPC101165
Remote Similarity 0.6 NPC474430
Remote Similarity 0.6 NPC290638
Remote Similarity 0.6 NPC471309
Remote Similarity 0.5987 NPC109787
Remote Similarity 0.5984 NPC472258
Remote Similarity 0.5959 NPC132636
Remote Similarity 0.5952 NPC275467
Remote Similarity 0.5948 NPC203076
Remote Similarity 0.5944 NPC325479
Remote Similarity 0.5929 NPC477937
Remote Similarity 0.5926 NPC244738
Remote Similarity 0.5926 NPC320656
Remote Similarity 0.5912 NPC71684
Remote Similarity 0.5912 NPC273830
Remote Similarity 0.5897 NPC17497
Remote Similarity 0.5897 NPC305602
Remote Similarity 0.5897 NPC473031
Remote Similarity 0.5896 NPC125416
Remote Similarity 0.5896 NPC470544
Remote Similarity 0.5888 NPC229235
Remote Similarity 0.5886 NPC475990
Remote Similarity 0.5882 NPC191444
Remote Similarity 0.5871 NPC117032
Remote Similarity 0.5852 NPC470545
Remote Similarity 0.5846 NPC292758
Remote Similarity 0.5846 NPC65855
Remote Similarity 0.5839 NPC88097
Remote Similarity 0.5833 NPC32858
Remote Similarity 0.5833 NPC194857
Remote Similarity 0.5833 NPC226438
Remote Similarity 0.5833 NPC53044
Remote Similarity 0.5828 NPC20144
Remote Similarity 0.5827 NPC328683
Remote Similarity 0.5827 NPC283130
Remote Similarity 0.5822 NPC300299
Remote Similarity 0.5821 NPC101139
Remote Similarity 0.582 NPC303045
Remote Similarity 0.582 NPC161972
Remote Similarity 0.5818 NPC276699
Remote Similarity 0.5814 NPC434
Remote Similarity 0.5814 NPC79618
Remote Similarity 0.5809 NPC470546
Remote Similarity 0.5798 NPC176858
Remote Similarity 0.5798 NPC470877
Remote Similarity 0.5796 NPC476219
Remote Similarity 0.5786 NPC276085
Remote Similarity 0.5775 NPC478079
Remote Similarity 0.5764 NPC126458
Remote Similarity 0.5763 NPC60408
Remote Similarity 0.5753 NPC267237
Remote Similarity 0.5752 NPC469735
Remote Similarity 0.575 NPC121872
Remote Similarity 0.575 NPC78041
Remote Similarity 0.575 NPC471307
Remote Similarity 0.575 NPC141139
Remote Similarity 0.575 NPC74936
Remote Similarity 0.575 NPC159178
Remote Similarity 0.575 NPC209764
Remote Similarity 0.5734 NPC111428
Remote Similarity 0.5723 NPC222029
Remote Similarity 0.5714 NPC470203
Remote Similarity 0.5714 NPC469740
Remote Similarity 0.5705 NPC125746
Remote Similarity 0.5705 NPC206592
Remote Similarity 0.5696 NPC476297
Remote Similarity 0.5687 NPC221786
Remote Similarity 0.5687 NPC474880
Remote Similarity 0.5679 NPC247987
Remote Similarity 0.5677 NPC321617
Remote Similarity 0.5676 NPC198988
Remote Similarity 0.5669 NPC329375
Remote Similarity 0.5667 NPC130251
Remote Similarity 0.5664 NPC469949
Remote Similarity 0.5664 NPC476950
Remote Similarity 0.5662 NPC315276
Remote Similarity 0.5662 NPC14672
Remote Similarity 0.5662 NPC285926
Remote Similarity 0.566 NPC84317
Remote Similarity 0.5652 NPC229173
Remote Similarity 0.5652 NPC470204
Remote Similarity 0.5652 NPC122141
Remote Similarity 0.5646 NPC313352
Remote Similarity 0.5645 NPC25565
Remote Similarity 0.5638 NPC325252
Remote Similarity 0.5634 NPC79698
Remote Similarity 0.563 NPC246904
Remote Similarity 0.563 NPC33742
Remote Similarity 0.5629 NPC2823
Remote Similarity 0.562 NPC172128
Remote Similarity 0.5617 NPC225018
Remote Similarity 0.5616 NPC476689
Remote Similarity 0.5616 NPC476685
Remote Similarity 0.5616 NPC476687
Remote Similarity 0.5615 NPC45033
Remote Similarity 0.5605 NPC66936
Remote Similarity 0.56 NPC473501
Remote Similarity 0.56 NPC83214
Remote Similarity 0.56 NPC475439
Remote Similarity 0.56 NPC214988

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  477.25
ALogP  1.4376
MLogP  3.33
XLogP  5.631
HDA  7
HBD  2
Rotatable Bonds  10
TPSA  67.62
RO5 Violation  1