Drug Information

Drug ID:  NPD4236
Drug Name:  Vernakalant Hydrochloride
Molecular Formula:  C20H31NO4.ClH
Canonical SMILES:  COc1cc(CCO[C@@H]2CCCC[C@H]2N2CC[C@H](C2)O)ccc1OC.Cl
Standard InCHI:  InChI=1S/C20H31NO4.ClH/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21;/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3;1H/t16-,17-,18-;/m1./s1
Standard InCHIKey:  JMHYCBFEEFHTMK-IIUXMCBISA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD4236

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 0.8452 NPC329717
Intermediate Similarity 0.8451 NPC193528
Intermediate Similarity 0.8442 NPC218614
Intermediate Similarity 0.8397 NPC252960
Intermediate Similarity 0.8357 NPC118419
Intermediate Similarity 0.831 NPC11147
Intermediate Similarity 0.8264 NPC299583
Intermediate Similarity 0.8247 NPC329640
Intermediate Similarity 0.8194 NPC204848
Intermediate Similarity 0.8194 NPC160607
Intermediate Similarity 0.8194 NPC312770
Intermediate Similarity 0.8194 NPC41473
Intermediate Similarity 0.8194 NPC14600
Intermediate Similarity 0.8194 NPC4304
Intermediate Similarity 0.8165 NPC150879
Intermediate Similarity 0.8151 NPC204546
Intermediate Similarity 0.8129 NPC59028
Intermediate Similarity 0.8129 NPC206882
Intermediate Similarity 0.8129 NPC92191
Intermediate Similarity 0.8117 NPC37205
Intermediate Similarity 0.8117 NPC160931
Intermediate Similarity 0.8113 NPC158148
Intermediate Similarity 0.8113 NPC266176
Intermediate Similarity 0.8113 NPC82533
Intermediate Similarity 0.8113 NPC290759
Intermediate Similarity 0.8102 NPC71090
Intermediate Similarity 0.8101 NPC474858
Intermediate Similarity 0.8037 NPC329816
Intermediate Similarity 0.8014 NPC470084
Intermediate Similarity 0.8012 NPC470739
Intermediate Similarity 0.8012 NPC225597
Intermediate Similarity 0.8012 NPC477640
Intermediate Similarity 0.8 NPC475686
Intermediate Similarity 0.8 NPC58766
Intermediate Similarity 0.7986 NPC94276
Intermediate Similarity 0.7986 NPC109822
Intermediate Similarity 0.7975 NPC233650
Intermediate Similarity 0.7975 NPC474470
Intermediate Similarity 0.7963 NPC2314
Intermediate Similarity 0.7962 NPC205167
Intermediate Similarity 0.7962 NPC249274
Intermediate Similarity 0.795 NPC474475
Intermediate Similarity 0.7949 NPC129603
Intermediate Similarity 0.7947 NPC277857
Intermediate Similarity 0.7947 NPC115144
Intermediate Similarity 0.7939 NPC473562
Intermediate Similarity 0.7931 NPC475828
Intermediate Similarity 0.7929 NPC194519
Intermediate Similarity 0.7925 NPC35345
Intermediate Similarity 0.7925 NPC134858
Intermediate Similarity 0.7925 NPC169743
Intermediate Similarity 0.7922 NPC270811
Intermediate Similarity 0.7922 NPC471073
Intermediate Similarity 0.7914 NPC471693
Intermediate Similarity 0.7902 NPC64201
Intermediate Similarity 0.7902 NPC92164
Intermediate Similarity 0.7902 NPC241522
Intermediate Similarity 0.7902 NPC42300
Intermediate Similarity 0.7902 NPC174495
Intermediate Similarity 0.7902 NPC77040
Intermediate Similarity 0.7902 NPC145305
Intermediate Similarity 0.7902 NPC187998
Intermediate Similarity 0.7902 NPC153739
Intermediate Similarity 0.7902 NPC257582
Intermediate Similarity 0.7902 NPC242807
Intermediate Similarity 0.7899 NPC312713
Intermediate Similarity 0.7899 NPC216929
Intermediate Similarity 0.7899 NPC57268
Intermediate Similarity 0.7899 NPC172676
Intermediate Similarity 0.7899 NPC65933
Intermediate Similarity 0.7899 NPC126935
Intermediate Similarity 0.7887 NPC128208
Intermediate Similarity 0.7887 NPC282703
Intermediate Similarity 0.7887 NPC21867
Intermediate Similarity 0.7887 NPC45774
Intermediate Similarity 0.7887 NPC11258
Intermediate Similarity 0.7887 NPC184733
Intermediate Similarity 0.7887 NPC129570
Intermediate Similarity 0.7885 NPC147091
Intermediate Similarity 0.7879 NPC99179
Intermediate Similarity 0.7872 NPC178284
Intermediate Similarity 0.7872 NPC191037
Intermediate Similarity 0.7872 NPC58607
Intermediate Similarity 0.7868 NPC474214
Intermediate Similarity 0.7857 NPC48990
Intermediate Similarity 0.7857 NPC114901
Intermediate Similarity 0.7857 NPC293701
Intermediate Similarity 0.7847 NPC277804
Intermediate Similarity 0.7834 NPC78359
Intermediate Similarity 0.7834 NPC65490
Intermediate Similarity 0.7834 NPC148014
Intermediate Similarity 0.7834 NPC315707
Intermediate Similarity 0.7834 NPC40389
Intermediate Similarity 0.7832 NPC475875
Intermediate Similarity 0.7826 NPC100566
Intermediate Similarity 0.7826 NPC210140
Intermediate Similarity 0.7817 NPC147821
Intermediate Similarity 0.7817 NPC183181
Intermediate Similarity 0.7817 NPC111247
Intermediate Similarity 0.7817 NPC118787
Intermediate Similarity 0.7817 NPC172403
Intermediate Similarity 0.7817 NPC41706
Intermediate Similarity 0.7817 NPC292056
Intermediate Similarity 0.7817 NPC319625
Intermediate Similarity 0.7817 NPC474119
Intermediate Similarity 0.7817 NPC163332
Intermediate Similarity 0.781 NPC135961
Intermediate Similarity 0.781 NPC474320
Intermediate Similarity 0.7801 NPC320242
Intermediate Similarity 0.7801 NPC148627
Intermediate Similarity 0.7793 NPC230219
Intermediate Similarity 0.7792 NPC274026
Intermediate Similarity 0.7778 NPC326599
Intermediate Similarity 0.7778 NPC329595
Intermediate Similarity 0.7778 NPC114102
Intermediate Similarity 0.7778 NPC160570
Intermediate Similarity 0.7778 NPC470935
Intermediate Similarity 0.7778 NPC471032
Intermediate Similarity 0.7771 NPC244554
Intermediate Similarity 0.7771 NPC323443
Intermediate Similarity 0.7771 NPC180756
Intermediate Similarity 0.777 NPC470804
Intermediate Similarity 0.7764 NPC476002
Intermediate Similarity 0.7764 NPC124657
Intermediate Similarity 0.7762 NPC252307
Intermediate Similarity 0.7762 NPC474178
Intermediate Similarity 0.7762 NPC245826
Intermediate Similarity 0.7754 NPC321133
Intermediate Similarity 0.775 NPC320104
Intermediate Similarity 0.7746 NPC301713
Intermediate Similarity 0.7744 NPC329992
Intermediate Similarity 0.774 NPC26394
Intermediate Similarity 0.7738 NPC156576
Intermediate Similarity 0.7737 NPC474040
Intermediate Similarity 0.7737 NPC255675
Intermediate Similarity 0.773 NPC34902
Intermediate Similarity 0.773 NPC95733
Intermediate Similarity 0.773 NPC62101
Intermediate Similarity 0.773 NPC18449
Intermediate Similarity 0.773 NPC121783
Intermediate Similarity 0.773 NPC311991
Intermediate Similarity 0.7727 NPC182119
Intermediate Similarity 0.7724 NPC228346
Intermediate Similarity 0.7724 NPC158079
Intermediate Similarity 0.7724 NPC7171
Intermediate Similarity 0.7724 NPC161557
Intermediate Similarity 0.7724 NPC214869
Intermediate Similarity 0.7724 NPC40432
Intermediate Similarity 0.7724 NPC27843
Intermediate Similarity 0.7724 NPC115207
Intermediate Similarity 0.7716 NPC181653
Intermediate Similarity 0.7716 NPC190332
Intermediate Similarity 0.7712 NPC476151
Intermediate Similarity 0.7708 NPC195749
Intermediate Similarity 0.7708 NPC285339
Intermediate Similarity 0.7708 NPC226788
Intermediate Similarity 0.7708 NPC470706
Intermediate Similarity 0.7708 NPC273295
Intermediate Similarity 0.7708 NPC35961
Intermediate Similarity 0.7708 NPC190629
Intermediate Similarity 0.7708 NPC470258
Intermediate Similarity 0.7708 NPC52029
Intermediate Similarity 0.7708 NPC5851
Intermediate Similarity 0.7708 NPC222004
Intermediate Similarity 0.7708 NPC202582
Intermediate Similarity 0.7708 NPC218856
Intermediate Similarity 0.7708 NPC3439
Intermediate Similarity 0.7708 NPC86030
Intermediate Similarity 0.7708 NPC210623
Intermediate Similarity 0.7703 NPC254610
Intermediate Similarity 0.7703 NPC231163
Intermediate Similarity 0.7703 NPC318591
Intermediate Similarity 0.7702 NPC247972
Intermediate Similarity 0.7698 NPC207613
Intermediate Similarity 0.7697 NPC185838
Intermediate Similarity 0.7697 NPC304675
Intermediate Similarity 0.7692 NPC165045
Intermediate Similarity 0.7692 NPC118533
Intermediate Similarity 0.7692 NPC26601
Intermediate Similarity 0.7692 NPC242032
Intermediate Similarity 0.7687 NPC287745
Intermediate Similarity 0.7681 NPC181969
Intermediate Similarity 0.7681 NPC320987
Intermediate Similarity 0.7679 NPC248642
Intermediate Similarity 0.7676 NPC29477
Intermediate Similarity 0.7671 NPC4940
Intermediate Similarity 0.7671 NPC104077
Intermediate Similarity 0.7671 NPC147616
Intermediate Similarity 0.7671 NPC207400
Intermediate Similarity 0.7671 NPC259742
Intermediate Similarity 0.7671 NPC219671
Intermediate Similarity 0.7671 NPC181049
Intermediate Similarity 0.7669 NPC137685
Intermediate Similarity 0.7667 NPC188163
Intermediate Similarity 0.7667 NPC213206
Intermediate Similarity 0.7667 NPC474915
Intermediate Similarity 0.7667 NPC328750
Intermediate Similarity 0.7665 NPC126284
Intermediate Similarity 0.7662 NPC476571
Intermediate Similarity 0.7662 NPC428

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  349.23
ALogP  -2.0056
MLogP  3.11
XLogP  2.39
HDA  3
HBD  1
Rotatable Bonds  10
TPSA  51.16
RO5 Violation  0