Drug Information

Drug ID:  NPD4609
Drug Name:  Mesoridazine
Molecular Formula:  C21H26N2OS2
Canonical SMILES:  CN1CCCCC1CCN1c2ccccc2Sc2c1cc(cc2)S(=O)C
Standard InCHI:  InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3
Standard InCHIKey:  SLVMESMUVMCQIY-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD4609

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 0.7895 NPC473417
Intermediate Similarity 0.7603 NPC328877
Intermediate Similarity 0.7154 NPC291610
Remote Similarity 0.697 NPC218710
Remote Similarity 0.6733 NPC320863
Remote Similarity 0.6312 NPC475915
Remote Similarity 0.6198 NPC229477
Remote Similarity 0.6139 NPC321617
Remote Similarity 0.6096 NPC252794
Remote Similarity 0.6028 NPC313449
Remote Similarity 0.6014 NPC328590
Remote Similarity 0.5902 NPC134825
Remote Similarity 0.5873 NPC315403
Remote Similarity 0.5857 NPC187036
Remote Similarity 0.5857 NPC296163
Remote Similarity 0.5839 NPC302790
Remote Similarity 0.5821 NPC474430
Remote Similarity 0.5804 NPC192209
Remote Similarity 0.5804 NPC31651
Remote Similarity 0.58 NPC321053
Remote Similarity 0.5794 NPC297532
Remote Similarity 0.5781 NPC470926
Remote Similarity 0.5775 NPC288232
Remote Similarity 0.5772 NPC273714
Remote Similarity 0.5733 NPC476140
Remote Similarity 0.5714 NPC43655
Remote Similarity 0.5689 NPC469897
Remote Similarity 0.5672 NPC326792
Remote Similarity 0.5655 NPC474791
Remote Similarity 0.5655 NPC264580
Remote Similarity 0.5652 NPC20322
Remote Similarity 0.5652 NPC79618
Remote Similarity 0.5652 NPC434
Remote Similarity 0.5629 NPC476950
Remote Similarity 0.5629 NPC135488
Remote Similarity 0.5629 NPC469949
Remote Similarity 0.5625 NPC107135
Remote Similarity 0.562 NPC313362
Remote Similarity 0.5617 NPC469735
Remote Similarity 0.5616 NPC226143

Drug Structure

External Identifiers

TTD   DAP000252
DrugBank   DB00933
ChEMBL   CHEMBL1088
IUPHAR/BPS   7227
PharmaGKB   PA450386
KEGG Drug   D02671
PubChem CID   4078
ChEBI   6780
CAS Number  5588-33-0

Drug Properties

Molecular Weight  386.15
ALogP  -0.8788
MLogP  3.22
XLogP  3.6
HDA  3
HBD  0
Rotatable Bonds  6
TPSA  68.06
RO5 Violation  0