Drug Information

Drug ID:  NPD406
Drug Name:  Anagrelide Hydrochloride
Molecular Formula:  C10H7Cl2N3O.ClH
Canonical SMILES:  OC1=NC2=Nc3c(CN2C1)c(Cl)c(cc3)Cl.Cl
Standard InCHI:  InChI=1S/C10H7Cl2N3O.ClH/c11-6-1-2-7-5(9(6)12)3-15-4-8(16)14-10(15)13-7;/h1-2H,3-4H2,(H,13,14,16);1H
Standard InCHIKey:  TVWRQCIPWUCNMI-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD406

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 0.7163 NPC283130
Intermediate Similarity 0.7163 NPC328683
Intermediate Similarity 0.7071 NPC317564
Intermediate Similarity 0.7068 NPC164802
Remote Similarity 0.6644 NPC226662
Remote Similarity 0.6596 NPC288232
Remote Similarity 0.6494 NPC325599
Remote Similarity 0.6364 NPC313352
Remote Similarity 0.634 NPC207428
Remote Similarity 0.6235 NPC324445
Remote Similarity 0.6231 NPC78154
Remote Similarity 0.6224 NPC296163
Remote Similarity 0.6111 NPC314141
Remote Similarity 0.6111 NPC187036
Remote Similarity 0.6096 NPC125416
Remote Similarity 0.6087 NPC178681
Remote Similarity 0.6054 NPC192209
Remote Similarity 0.6013 NPC300299
Remote Similarity 0.5974 NPC476950
Remote Similarity 0.5949 NPC184437
Remote Similarity 0.5924 NPC476685
Remote Similarity 0.5924 NPC476689
Remote Similarity 0.5924 NPC476687
Remote Similarity 0.5879 NPC471609
Remote Similarity 0.5874 NPC77294
Remote Similarity 0.5871 NPC478079
Remote Similarity 0.5848 NPC84317
Remote Similarity 0.5789 NPC240134
Remote Similarity 0.578 NPC154478
Remote Similarity 0.5743 NPC205652
Remote Similarity 0.5743 NPC470550
Remote Similarity 0.5741 NPC122553
Remote Similarity 0.5733 NPC313449
Remote Similarity 0.5706 NPC83214
Remote Similarity 0.5706 NPC49217
Remote Similarity 0.5695 NPC264580
Remote Similarity 0.5693 NPC108339
Remote Similarity 0.569 NPC477591
Remote Similarity 0.5674 NPC291610
Remote Similarity 0.5674 NPC329375
Remote Similarity 0.5673 NPC117032
Remote Similarity 0.5671 NPC207554
Remote Similarity 0.5669 NPC469949
Remote Similarity 0.5667 NPC147957
Remote Similarity 0.5664 NPC313810
Remote Similarity 0.5636 NPC2823
Remote Similarity 0.5636 NPC471574
Remote Similarity 0.5634 NPC471310
Remote Similarity 0.5634 NPC474430
Remote Similarity 0.5629 NPC477890
Remote Similarity 0.5622 NPC83381

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  255.00
ALogP  0.6124
MLogP  1.9
XLogP  1.989
HDA  4
HBD  1
Rotatable Bonds  3
TPSA  48.19
RO5 Violation  0