Drug Information

Drug ID:  NPD5944
Drug Name:  Temanogrel Hydrochloride
Molecular Formula:  C24H28N4O4.ClH
Canonical SMILES:  COc1cccc(c1)C(=Nc1ccc(c(c1)c1ccnn1C)OCCN1CCOCC1)O.Cl
Standard InCHI:  InChI=1S/C24H28N4O4.ClH/c1-27-22(8-9-25-27)21-17-19(26-24(29)18-4-3-5-20(16-18)30-2)6-7-23(21)32-15-12-28-10-13-31-14-11-28;/h3-9,16-17H,10-15H2,1-2H3,(H,26,29);1H
Standard InCHIKey:  APWHJJLFCMBWQT-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5944

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 0.8283 NPC194967
Intermediate Similarity 0.801 NPC472193
Intermediate Similarity 0.7556 NPC180504
Intermediate Similarity 0.7536 NPC118832
Intermediate Similarity 0.7536 NPC329708
Intermediate Similarity 0.7536 NPC47059
Intermediate Similarity 0.7536 NPC274291
Intermediate Similarity 0.7536 NPC264166
Intermediate Similarity 0.7536 NPC165349
Intermediate Similarity 0.7488 NPC475774
Intermediate Similarity 0.7454 NPC112206
Intermediate Similarity 0.7454 NPC202605
Intermediate Similarity 0.7449 NPC477888
Intermediate Similarity 0.7371 NPC476581
Intermediate Similarity 0.7371 NPC36229
Intermediate Similarity 0.7371 NPC16452
Intermediate Similarity 0.7336 NPC472111
Intermediate Similarity 0.7317 NPC66083
Intermediate Similarity 0.7308 NPC307963
Intermediate Similarity 0.7294 NPC53069
Intermediate Similarity 0.7294 NPC202768
Intermediate Similarity 0.7294 NPC296482
Intermediate Similarity 0.7285 NPC173080
Intermediate Similarity 0.726 NPC266931
Intermediate Similarity 0.726 NPC478074
Intermediate Similarity 0.7248 NPC208284
Intermediate Similarity 0.7238 NPC251090
Intermediate Similarity 0.723 NPC31930
Intermediate Similarity 0.7212 NPC92111
Intermediate Similarity 0.7207 NPC473822
Intermediate Similarity 0.7204 NPC267928
Intermediate Similarity 0.7183 NPC315957
Intermediate Similarity 0.7177 NPC133140
Intermediate Similarity 0.7177 NPC195268
Intermediate Similarity 0.7163 NPC76748
Intermediate Similarity 0.7156 NPC469589
Intermediate Similarity 0.7149 NPC476997
Intermediate Similarity 0.7137 NPC214980
Intermediate Similarity 0.7136 NPC96405
Intermediate Similarity 0.7136 NPC287437
Intermediate Similarity 0.7136 NPC26679
Intermediate Similarity 0.7136 NPC476578
Intermediate Similarity 0.7136 NPC171409
Intermediate Similarity 0.7136 NPC48353
Intermediate Similarity 0.7136 NPC4071
Intermediate Similarity 0.7136 NPC476582
Intermediate Similarity 0.7123 NPC5145
Intermediate Similarity 0.7118 NPC476996
Intermediate Similarity 0.7118 NPC476998
Intermediate Similarity 0.7117 NPC8022
Intermediate Similarity 0.7117 NPC470799
Intermediate Similarity 0.7115 NPC296527
Intermediate Similarity 0.711 NPC82548
Intermediate Similarity 0.7107 NPC177404
Intermediate Similarity 0.7104 NPC162530
Intermediate Similarity 0.7103 NPC176538
Intermediate Similarity 0.7094 NPC283152
Intermediate Similarity 0.7087 NPC201508
Intermediate Similarity 0.7085 NPC473513
Intermediate Similarity 0.7081 NPC471593
Intermediate Similarity 0.708 NPC118121
Intermediate Similarity 0.7074 NPC476994
Intermediate Similarity 0.7073 NPC219963
Intermediate Similarity 0.7064 NPC193777
Intermediate Similarity 0.7064 NPC313189
Intermediate Similarity 0.7054 NPC23614
Intermediate Similarity 0.7054 NPC100079
Intermediate Similarity 0.7053 NPC42591
Intermediate Similarity 0.7051 NPC475070
Intermediate Similarity 0.7051 NPC285558
Intermediate Similarity 0.7045 NPC11464
Intermediate Similarity 0.7045 NPC290689
Intermediate Similarity 0.704 NPC288349
Intermediate Similarity 0.7035 NPC310118
Intermediate Similarity 0.7032 NPC477111
Intermediate Similarity 0.7032 NPC470931
Intermediate Similarity 0.7032 NPC287208
Intermediate Similarity 0.7032 NPC476465
Intermediate Similarity 0.7031 NPC110151
Intermediate Similarity 0.7026 NPC255800
Intermediate Similarity 0.7026 NPC96584
Intermediate Similarity 0.7023 NPC19872
Intermediate Similarity 0.7023 NPC477019
Intermediate Similarity 0.7022 NPC213530
Intermediate Similarity 0.7022 NPC193267
Intermediate Similarity 0.7018 NPC323345
Intermediate Similarity 0.7018 NPC470164
Intermediate Similarity 0.7014 NPC99666
Intermediate Similarity 0.7005 NPC162484
Intermediate Similarity 0.7005 NPC476138
Intermediate Similarity 0.7005 NPC245816
Intermediate Similarity 0.7005 NPC223427
Intermediate Similarity 0.7 NPC185782
Intermediate Similarity 0.7 NPC174672
Intermediate Similarity 0.7 NPC252251
Remote Similarity 0.6996 NPC235076
Remote Similarity 0.6991 NPC132642
Remote Similarity 0.6991 NPC174049
Remote Similarity 0.699 NPC161887
Remote Similarity 0.699 NPC266551
Remote Similarity 0.6987 NPC161801
Remote Similarity 0.6983 NPC469554
Remote Similarity 0.6982 NPC316981
Remote Similarity 0.6981 NPC279401
Remote Similarity 0.6981 NPC79293
Remote Similarity 0.6964 NPC477110
Remote Similarity 0.6963 NPC224928
Remote Similarity 0.6957 NPC473185
Remote Similarity 0.6954 NPC26850
Remote Similarity 0.6951 NPC476287
Remote Similarity 0.6951 NPC469592
Remote Similarity 0.6951 NPC471080
Remote Similarity 0.695 NPC471178
Remote Similarity 0.6947 NPC46451
Remote Similarity 0.6944 NPC329793
Remote Similarity 0.6944 NPC234197
Remote Similarity 0.6944 NPC121772
Remote Similarity 0.6941 NPC304183
Remote Similarity 0.6941 NPC475841
Remote Similarity 0.6941 NPC474145
Remote Similarity 0.6941 NPC476106
Remote Similarity 0.694 NPC477531
Remote Similarity 0.6938 NPC171171
Remote Similarity 0.6926 NPC314954
Remote Similarity 0.6923 NPC201697
Remote Similarity 0.691 NPC101543
Remote Similarity 0.6909 NPC135549
Remote Similarity 0.6906 NPC251160
Remote Similarity 0.6906 NPC472098
Remote Similarity 0.6903 NPC204446
Remote Similarity 0.6903 NPC469594
Remote Similarity 0.69 NPC322482
Remote Similarity 0.6897 NPC209174
Remote Similarity 0.6894 NPC295228
Remote Similarity 0.689 NPC314002
Remote Similarity 0.6889 NPC170114
Remote Similarity 0.6884 NPC77555
Remote Similarity 0.6881 NPC475085
Remote Similarity 0.6881 NPC475112
Remote Similarity 0.6881 NPC470678
Remote Similarity 0.6881 NPC291535
Remote Similarity 0.6878 NPC288943
Remote Similarity 0.6878 NPC475910
Remote Similarity 0.6875 NPC271215
Remote Similarity 0.6875 NPC149471
Remote Similarity 0.6872 NPC17565
Remote Similarity 0.6864 NPC477113
Remote Similarity 0.6864 NPC476995
Remote Similarity 0.6857 NPC204385
Remote Similarity 0.6856 NPC122463
Remote Similarity 0.6854 NPC114335
Remote Similarity 0.6854 NPC141915
Remote Similarity 0.6854 NPC280964
Remote Similarity 0.685 NPC471177
Remote Similarity 0.685 NPC124542
Remote Similarity 0.685 NPC59779
Remote Similarity 0.6847 NPC174758
Remote Similarity 0.6844 NPC470549
Remote Similarity 0.6842 NPC128115
Remote Similarity 0.6842 NPC204717
Remote Similarity 0.684 NPC103687
Remote Similarity 0.684 NPC132631
Remote Similarity 0.6837 NPC13880
Remote Similarity 0.6837 NPC473053
Remote Similarity 0.6835 NPC232727
Remote Similarity 0.6833 NPC472434
Remote Similarity 0.6833 NPC193238
Remote Similarity 0.6829 NPC312872
Remote Similarity 0.6826 NPC65277
Remote Similarity 0.6822 NPC289786
Remote Similarity 0.6822 NPC226202
Remote Similarity 0.6822 NPC329541
Remote Similarity 0.682 NPC128823
Remote Similarity 0.6818 NPC164374
Remote Similarity 0.6818 NPC137929
Remote Similarity 0.6818 NPC477889
Remote Similarity 0.6816 NPC123976
Remote Similarity 0.6816 NPC118511
Remote Similarity 0.6816 NPC471304
Remote Similarity 0.6816 NPC167860
Remote Similarity 0.6816 NPC188420
Remote Similarity 0.6809 NPC141053
Remote Similarity 0.6808 NPC469390
Remote Similarity 0.6806 NPC243834
Remote Similarity 0.6806 NPC70956
Remote Similarity 0.6804 NPC211813
Remote Similarity 0.6802 NPC26872
Remote Similarity 0.68 NPC74562
Remote Similarity 0.68 NPC151781
Remote Similarity 0.68 NPC316181
Remote Similarity 0.6795 NPC476999
Remote Similarity 0.6795 NPC475253
Remote Similarity 0.6794 NPC220765
Remote Similarity 0.6794 NPC176127
Remote Similarity 0.6792 NPC110741
Remote Similarity 0.6791 NPC131017
Remote Similarity 0.6789 NPC249040
Remote Similarity 0.6789 NPC11017
Remote Similarity 0.6789 NPC329747
Remote Similarity 0.6783 NPC280272

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  436.21
ALogP  -0.2433
MLogP  3.22
XLogP  3.057
HDA  6
HBD  1
Rotatable Bonds  11
TPSA  81.34
RO5 Violation  0