Drug Information

Drug ID:  NPD6170
Drug Name:  Bentamapimod
Molecular Formula:  C25H23N5O2S
Canonical SMILES:  N#CC(c1nc2c(s1)cccc2)c1ccnc(n1)OCc1ccc(cc1)CN1CCOCC1
Standard InCHI:  InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2
Standard InCHIKey:  XCPPIJCBCWUBNT-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6170

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
Remote Similarity 0.6727 NPC472289
Remote Similarity 0.6627 NPC39092
Remote Similarity 0.6434 NPC153467
Remote Similarity 0.6432 NPC77022
Remote Similarity 0.6407 NPC469308
Remote Similarity 0.6405 NPC216221
Remote Similarity 0.6396 NPC284559
Remote Similarity 0.6375 NPC173344
Remote Similarity 0.6352 NPC130570
Remote Similarity 0.6349 NPC149014
Remote Similarity 0.6347 NPC150048
Remote Similarity 0.6347 NPC203754
Remote Similarity 0.6341 NPC107160
Remote Similarity 0.6323 NPC284678
Remote Similarity 0.6313 NPC164664
Remote Similarity 0.631 NPC30540
Remote Similarity 0.6301 NPC103687
Remote Similarity 0.6301 NPC132631
Remote Similarity 0.6265 NPC21461
Remote Similarity 0.6261 NPC164228
Remote Similarity 0.6261 NPC147810
Remote Similarity 0.6245 NPC198673
Remote Similarity 0.6239 NPC254762
Remote Similarity 0.6236 NPC150447
Remote Similarity 0.6233 NPC477891
Remote Similarity 0.6211 NPC224327
Remote Similarity 0.6207 NPC168911
Remote Similarity 0.62 NPC160666
Remote Similarity 0.6192 NPC56271
Remote Similarity 0.619 NPC24802
Remote Similarity 0.6182 NPC208060
Remote Similarity 0.6171 NPC211997
Remote Similarity 0.6151 NPC41982
Remote Similarity 0.6141 NPC471603
Remote Similarity 0.6137 NPC239954
Remote Similarity 0.6136 NPC105758
Remote Similarity 0.6136 NPC476686
Remote Similarity 0.6136 NPC476688
Remote Similarity 0.6126 NPC134586
Remote Similarity 0.6122 NPC250178
Remote Similarity 0.6114 NPC134079
Remote Similarity 0.61 NPC242923
Remote Similarity 0.6089 NPC144114
Remote Similarity 0.6083 NPC224632
Remote Similarity 0.6081 NPC317054
Remote Similarity 0.6076 NPC475774
Remote Similarity 0.6076 NPC143325
Remote Similarity 0.605 NPC47059
Remote Similarity 0.605 NPC165349
Remote Similarity 0.605 NPC264166
Remote Similarity 0.605 NPC327592
Remote Similarity 0.605 NPC274291
Remote Similarity 0.605 NPC118832
Remote Similarity 0.605 NPC329708
Remote Similarity 0.6048 NPC253987
Remote Similarity 0.6045 NPC278874
Remote Similarity 0.6044 NPC168486
Remote Similarity 0.6044 NPC222592
Remote Similarity 0.6044 NPC249662
Remote Similarity 0.6043 NPC287437
Remote Similarity 0.6028 NPC161108
Remote Similarity 0.6026 NPC206251
Remote Similarity 0.6026 NPC74382
Remote Similarity 0.6025 NPC317373
Remote Similarity 0.6023 NPC316756
Remote Similarity 0.6009 NPC49051
Remote Similarity 0.6 NPC251936
Remote Similarity 0.6 NPC472027
Remote Similarity 0.5992 NPC314954
Remote Similarity 0.5992 NPC315822
Remote Similarity 0.5992 NPC308906
Remote Similarity 0.5991 NPC48938
Remote Similarity 0.5984 NPC473757
Remote Similarity 0.5983 NPC285558
Remote Similarity 0.5982 NPC56618
Remote Similarity 0.5968 NPC116622
Remote Similarity 0.5966 NPC473178
Remote Similarity 0.5961 NPC470889
Remote Similarity 0.5958 NPC323345
Remote Similarity 0.5958 NPC470164
Remote Similarity 0.5957 NPC267928
Remote Similarity 0.5943 NPC318299
Remote Similarity 0.5941 NPC287895
Remote Similarity 0.5935 NPC170114
Remote Similarity 0.5932 NPC212213
Remote Similarity 0.5926 NPC167860
Remote Similarity 0.5926 NPC123976
Remote Similarity 0.5922 NPC469554
Remote Similarity 0.5922 NPC101543
Remote Similarity 0.5921 NPC163055
Remote Similarity 0.592 NPC216612
Remote Similarity 0.5918 NPC317752
Remote Similarity 0.5917 NPC214827
Remote Similarity 0.5917 NPC314930
Remote Similarity 0.5909 NPC472031
Remote Similarity 0.5909 NPC472066
Remote Similarity 0.5909 NPC472067
Remote Similarity 0.5907 NPC476582
Remote Similarity 0.5907 NPC4071
Remote Similarity 0.5907 NPC476578
Remote Similarity 0.5907 NPC471614
Remote Similarity 0.5902 NPC208284
Remote Similarity 0.5902 NPC124636
Remote Similarity 0.59 NPC477796
Remote Similarity 0.59 NPC477806
Remote Similarity 0.59 NPC477795
Remote Similarity 0.59 NPC477805
Remote Similarity 0.5898 NPC180504
Remote Similarity 0.5894 NPC470549
Remote Similarity 0.5894 NPC472068
Remote Similarity 0.5885 NPC248454
Remote Similarity 0.5878 NPC193370
Remote Similarity 0.587 NPC62510
Remote Similarity 0.5868 NPC313189
Remote Similarity 0.5868 NPC243850
Remote Similarity 0.5865 NPC265576
Remote Similarity 0.5862 NPC171393
Remote Similarity 0.5862 NPC295452
Remote Similarity 0.5861 NPC290689
Remote Similarity 0.5861 NPC123839
Remote Similarity 0.5851 NPC36229
Remote Similarity 0.5851 NPC476581
Remote Similarity 0.5851 NPC470500
Remote Similarity 0.5851 NPC16452
Remote Similarity 0.5848 NPC158129
Remote Similarity 0.5844 NPC475024
Remote Similarity 0.5844 NPC66699
Remote Similarity 0.5844 NPC287208
Remote Similarity 0.584 NPC123395
Remote Similarity 0.5837 NPC97367
Remote Similarity 0.5833 NPC328596
Remote Similarity 0.5833 NPC328318
Remote Similarity 0.5833 NPC314774
Remote Similarity 0.5833 NPC315126
Remote Similarity 0.583 NPC329541
Remote Similarity 0.5827 NPC475258
Remote Similarity 0.5822 NPC111624
Remote Similarity 0.5817 NPC471506
Remote Similarity 0.5816 NPC19872
Remote Similarity 0.5815 NPC59269
Remote Similarity 0.5813 NPC202768
Remote Similarity 0.5813 NPC118940
Remote Similarity 0.5813 NPC53069
Remote Similarity 0.5813 NPC296482
Remote Similarity 0.5811 NPC471178
Remote Similarity 0.581 NPC125597
Remote Similarity 0.581 NPC19170
Remote Similarity 0.5809 NPC476138
Remote Similarity 0.5809 NPC245816
Remote Similarity 0.5808 NPC233936
Remote Similarity 0.5802 NPC135549
Remote Similarity 0.5802 NPC175916
Remote Similarity 0.5801 NPC15102
Remote Similarity 0.5801 NPC473189
Remote Similarity 0.58 NPC193267
Remote Similarity 0.58 NPC213530
Remote Similarity 0.5796 NPC5145
Remote Similarity 0.5796 NPC469938
Remote Similarity 0.5794 NPC188104
Remote Similarity 0.5794 NPC230805
Remote Similarity 0.5792 NPC124542
Remote Similarity 0.5792 NPC471177
Remote Similarity 0.5792 NPC59779
Remote Similarity 0.5792 NPC273714
Remote Similarity 0.5789 NPC282247
Remote Similarity 0.5787 NPC475338
Remote Similarity 0.5787 NPC40070
Remote Similarity 0.5787 NPC909
Remote Similarity 0.5787 NPC2497
Remote Similarity 0.5785 NPC470505
Remote Similarity 0.5785 NPC49217
Remote Similarity 0.5783 NPC161143
Remote Similarity 0.5781 NPC470730
Remote Similarity 0.5781 NPC477175
Remote Similarity 0.5781 NPC115595
Remote Similarity 0.5779 NPC314957
Remote Similarity 0.5779 NPC476465
Remote Similarity 0.5779 NPC477111
Remote Similarity 0.5779 NPC266249
Remote Similarity 0.5775 NPC141053
Remote Similarity 0.5775 NPC471323
Remote Similarity 0.5775 NPC63279
Remote Similarity 0.5774 NPC324815
Remote Similarity 0.5774 NPC313421
Remote Similarity 0.5774 NPC471891
Remote Similarity 0.5771 NPC472122
Remote Similarity 0.5771 NPC24594
Remote Similarity 0.5769 NPC95783
Remote Similarity 0.5768 NPC182507
Remote Similarity 0.5768 NPC193761
Remote Similarity 0.5767 NPC321617
Remote Similarity 0.5761 NPC238457
Remote Similarity 0.5761 NPC472111
Remote Similarity 0.5761 NPC475288
Remote Similarity 0.576 NPC470233
Remote Similarity 0.5759 NPC63751
Remote Similarity 0.5759 NPC475969
Remote Similarity 0.5759 NPC475859
Remote Similarity 0.5759 NPC24990
Remote Similarity 0.5753 NPC297642

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  457.16
ALogP  0.2552
MLogP  3.33
XLogP  3.536
HDA  6
HBD  0
Rotatable Bonds  7
TPSA  112.4
RO5 Violation  0