Drug Information

Drug ID:  NPD1804
Drug Name:  Valopicitabine Dihydrochloride
Molecular Formula:  C15H24N4O6.2ClH
Canonical SMILES:  OC[C@H]1O[C@H]([C@]([C@@H]1OC(=O)[C@H](C(C)C)N)(C)O)n1ccc(=N)nc1O.Cl.Cl
Standard InCHI:  InChI=1S/C15H24N4O6.2ClH/c1-7(2)10(17)12(21)25-11-8(6-20)24-13(15(11,3)23)19-5-4-9(16)18-14(19)22;;/h4-5,7-8,10-11,13,20,23H,6,17H2,1-3H3,(H2,16,18,22);2*1H/t8-,10+,11-,13-,15-;;/m1../s1
Standard InCHIKey:  XENHXZMAOSTXGD-DSMKLBDQSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1804

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 0.7921 NPC190334
Intermediate Similarity 0.7921 NPC62927
Intermediate Similarity 0.7624 NPC229249
Intermediate Similarity 0.7615 NPC328914
Intermediate Similarity 0.75 NPC328806
Intermediate Similarity 0.7431 NPC328779
Intermediate Similarity 0.7407 NPC6166
Intermediate Similarity 0.7407 NPC226769
Intermediate Similarity 0.7407 NPC280946
Intermediate Similarity 0.7339 NPC120887
Intermediate Similarity 0.7339 NPC90240
Intermediate Similarity 0.7156 NPC329384
Intermediate Similarity 0.7154 NPC318142
Intermediate Similarity 0.7107 NPC313813
Remote Similarity 0.696 NPC245534
Remote Similarity 0.6667 NPC43246
Remote Similarity 0.6667 NPC89051
Remote Similarity 0.6589 NPC325750
Remote Similarity 0.6486 NPC171116
Remote Similarity 0.6486 NPC315063
Remote Similarity 0.6389 NPC106780
Remote Similarity 0.6311 NPC315806
Remote Similarity 0.6306 NPC210456
Remote Similarity 0.6306 NPC163352
Remote Similarity 0.6261 NPC36985
Remote Similarity 0.6261 NPC17892
Remote Similarity 0.622 NPC259586
Remote Similarity 0.6207 NPC73765
Remote Similarity 0.6207 NPC283698
Remote Similarity 0.6172 NPC222481
Remote Similarity 0.6172 NPC470621
Remote Similarity 0.6159 NPC316244
Remote Similarity 0.6136 NPC471262
Remote Similarity 0.6036 NPC71339
Remote Similarity 0.6036 NPC112842
Remote Similarity 0.6016 NPC189854
Remote Similarity 0.6016 NPC322449
Remote Similarity 0.6016 NPC166242
Remote Similarity 0.6016 NPC62845
Remote Similarity 0.6016 NPC92874
Remote Similarity 0.6 NPC324390
Remote Similarity 0.6 NPC471263
Remote Similarity 0.5984 NPC471258
Remote Similarity 0.597 NPC471255
Remote Similarity 0.5968 NPC10897
Remote Similarity 0.5968 NPC329277
Remote Similarity 0.5968 NPC325900
Remote Similarity 0.5948 NPC320249
Remote Similarity 0.5948 NPC322594
Remote Similarity 0.5935 NPC314398
Remote Similarity 0.5935 NPC239705
Remote Similarity 0.5935 NPC314413
Remote Similarity 0.5926 NPC325902
Remote Similarity 0.5909 NPC471261
Remote Similarity 0.5887 NPC471256
Remote Similarity 0.5882 NPC315058
Remote Similarity 0.5873 NPC155087
Remote Similarity 0.5873 NPC149843
Remote Similarity 0.5868 NPC475758
Remote Similarity 0.5865 NPC470652
Remote Similarity 0.5849 NPC476248
Remote Similarity 0.584 NPC471259
Remote Similarity 0.5833 NPC329077
Remote Similarity 0.5833 NPC315780
Remote Similarity 0.5826 NPC52533
Remote Similarity 0.582 NPC475791
Remote Similarity 0.582 NPC13175
Remote Similarity 0.5811 NPC477519
Remote Similarity 0.5809 NPC284651
Remote Similarity 0.5806 NPC471260
Remote Similarity 0.5789 NPC469899
Remote Similarity 0.5766 NPC470783
Remote Similarity 0.5755 NPC313962
Remote Similarity 0.5726 NPC474593
Remote Similarity 0.5726 NPC475801
Remote Similarity 0.5726 NPC475149
Remote Similarity 0.5726 NPC471097
Remote Similarity 0.5714 NPC324516
Remote Similarity 0.5714 NPC318166
Remote Similarity 0.5714 NPC476285
Remote Similarity 0.5714 NPC475918
Remote Similarity 0.5693 NPC470653
Remote Similarity 0.5693 NPC470650
Remote Similarity 0.5693 NPC470654
Remote Similarity 0.5693 NPC477518
Remote Similarity 0.5682 NPC296043
Remote Similarity 0.5678 NPC474576
Remote Similarity 0.5678 NPC327344
Remote Similarity 0.5672 NPC477237
Remote Similarity 0.5667 NPC317639
Remote Similarity 0.5662 NPC94319
Remote Similarity 0.5659 NPC57436
Remote Similarity 0.5659 NPC121479
Remote Similarity 0.5649 NPC63191
Remote Similarity 0.5649 NPC471202
Remote Similarity 0.5641 NPC109188
Remote Similarity 0.5639 NPC329216
Remote Similarity 0.5636 NPC37681
Remote Similarity 0.563 NPC208537
Remote Similarity 0.563 NPC62263
Remote Similarity 0.563 NPC173763
Remote Similarity 0.563 NPC328646
Remote Similarity 0.563 NPC270005
Remote Similarity 0.563 NPC471098
Remote Similarity 0.5625 NPC314466
Remote Similarity 0.5615 NPC476875
Remote Similarity 0.561 NPC475440
Remote Similarity 0.5605 NPC319334
Remote Similarity 0.5605 NPC321485
Remote Similarity 0.5605 NPC322372
Remote Similarity 0.5605 NPC327517
Remote Similarity 0.5605 NPC317377

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  356.17
ALogP  -2.1482
MLogP  2.01
XLogP  -0.23
HDA  10
HBD  5
Rotatable Bonds  13
TPSA  161.69
RO5 Violation  0