Drug Information

Drug ID:  NPD7533
Drug Name:  Gallamine Triethiodide
Molecular Formula:  C30H60N3O3.3HI
Canonical SMILES:  CC[N+](CCOc1c(OCC[N+](CC)(CC)CC)cccc1OCC[N+](CC)(CC)CC)(CC)CC.[I-].[I-].[I-]
Standard InCHI:  InChI=1S/C30H60N3O3.3HI/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9;;;/h19-21H,10-18,22-27H2,1-9H3;3*1H/q+3;;;/p-3
Standard InCHIKey:  REEUVFCVXKWOFE-UHFFFAOYSA-K
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7533

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 0.8273 NPC313918
Intermediate Similarity 0.7966 NPC95977
Intermediate Similarity 0.7692 NPC307875
Intermediate Similarity 0.7636 NPC302546
Intermediate Similarity 0.7627 NPC473653
Intermediate Similarity 0.7627 NPC41594
Intermediate Similarity 0.7559 NPC199023
Intermediate Similarity 0.7545 NPC47422
Intermediate Similarity 0.7479 NPC232654
Intermediate Similarity 0.7459 NPC203924
Intermediate Similarity 0.7455 NPC206876
Intermediate Similarity 0.7442 NPC261661
Intermediate Similarity 0.7422 NPC472596
Intermediate Similarity 0.7417 NPC124712
Intermediate Similarity 0.7385 NPC108545
Intermediate Similarity 0.7339 NPC204120
Intermediate Similarity 0.7328 NPC25817
Intermediate Similarity 0.7324 NPC110337
Intermediate Similarity 0.7323 NPC474612
Intermediate Similarity 0.7319 NPC214036
Intermediate Similarity 0.7319 NPC113236
Intermediate Similarity 0.7302 NPC123948
Intermediate Similarity 0.7295 NPC165386
Intermediate Similarity 0.7287 NPC276195
Intermediate Similarity 0.7265 NPC314803
Intermediate Similarity 0.7252 NPC217854
Intermediate Similarity 0.7239 NPC247146
Intermediate Similarity 0.7218 NPC298845
Intermediate Similarity 0.7218 NPC127604
Intermediate Similarity 0.7217 NPC16649
Intermediate Similarity 0.7197 NPC105513
Intermediate Similarity 0.7197 NPC221090
Intermediate Similarity 0.7185 NPC262641
Intermediate Similarity 0.7176 NPC194626
Intermediate Similarity 0.7176 NPC152722
Intermediate Similarity 0.7176 NPC288238
Intermediate Similarity 0.7164 NPC37074
Intermediate Similarity 0.7164 NPC474670
Intermediate Similarity 0.7164 NPC474119
Intermediate Similarity 0.7153 NPC473934
Intermediate Similarity 0.7132 NPC60756
Intermediate Similarity 0.7132 NPC254625
Intermediate Similarity 0.7132 NPC220935
Intermediate Similarity 0.7132 NPC79184
Intermediate Similarity 0.7132 NPC307042
Intermediate Similarity 0.7132 NPC475961
Intermediate Similarity 0.7131 NPC258171
Intermediate Similarity 0.7121 NPC192810
Intermediate Similarity 0.7111 NPC210674
Intermediate Similarity 0.7111 NPC31707
Intermediate Similarity 0.7109 NPC76915
Intermediate Similarity 0.7109 NPC52464
Intermediate Similarity 0.7109 NPC304208
Intermediate Similarity 0.7109 NPC151617
Intermediate Similarity 0.7105 NPC318429
Intermediate Similarity 0.7099 NPC477886
Intermediate Similarity 0.709 NPC189589
Intermediate Similarity 0.709 NPC171533
Intermediate Similarity 0.709 NPC469622
Intermediate Similarity 0.709 NPC244364
Intermediate Similarity 0.7086 NPC329640
Intermediate Similarity 0.708 NPC473412
Intermediate Similarity 0.708 NPC30043
Intermediate Similarity 0.708 NPC469613
Intermediate Similarity 0.708 NPC469625
Intermediate Similarity 0.708 NPC469698
Intermediate Similarity 0.708 NPC287780
Intermediate Similarity 0.7059 NPC285339
Intermediate Similarity 0.7059 NPC222004
Intermediate Similarity 0.7059 NPC3439
Intermediate Similarity 0.7059 NPC218856
Intermediate Similarity 0.7059 NPC210623
Intermediate Similarity 0.7059 NPC202582
Intermediate Similarity 0.7059 NPC470258
Intermediate Similarity 0.7059 NPC226788
Intermediate Similarity 0.7059 NPC273295
Intermediate Similarity 0.7059 NPC190629
Intermediate Similarity 0.7054 NPC228907
Intermediate Similarity 0.7054 NPC63083
Intermediate Similarity 0.7037 NPC291847
Intermediate Similarity 0.7037 NPC210355
Intermediate Similarity 0.7037 NPC194841
Intermediate Similarity 0.7037 NPC474821
Intermediate Similarity 0.7023 NPC166759
Intermediate Similarity 0.7007 NPC476399
Intermediate Similarity 0.7007 NPC208769
Intermediate Similarity 0.7007 NPC19242
Intermediate Similarity 0.7007 NPC472338
Intermediate Similarity 0.7007 NPC469612
Intermediate Similarity 0.7007 NPC469614
Intermediate Similarity 0.7 NPC15805
Intermediate Similarity 0.7 NPC214289
Intermediate Similarity 0.7 NPC308217
Remote Similarity 0.6992 NPC255253
Remote Similarity 0.6992 NPC35543
Remote Similarity 0.6985 NPC474616
Remote Similarity 0.6985 NPC474651
Remote Similarity 0.6985 NPC474623
Remote Similarity 0.6984 NPC165646
Remote Similarity 0.6978 NPC60982
Remote Similarity 0.6977 NPC33271
Remote Similarity 0.6977 NPC9248
Remote Similarity 0.6977 NPC259638
Remote Similarity 0.697 NPC75713
Remote Similarity 0.6963 NPC186845
Remote Similarity 0.6963 NPC9891
Remote Similarity 0.6963 NPC50683
Remote Similarity 0.6963 NPC88297
Remote Similarity 0.6963 NPC474632
Remote Similarity 0.6963 NPC285725
Remote Similarity 0.6963 NPC112571
Remote Similarity 0.696 NPC106141
Remote Similarity 0.696 NPC247871
Remote Similarity 0.6957 NPC474238
Remote Similarity 0.6957 NPC82503
Remote Similarity 0.6957 NPC274732
Remote Similarity 0.6957 NPC472597
Remote Similarity 0.6947 NPC222175
Remote Similarity 0.6947 NPC474565
Remote Similarity 0.6947 NPC471504
Remote Similarity 0.6947 NPC473290
Remote Similarity 0.6947 NPC229401
Remote Similarity 0.694 NPC228972
Remote Similarity 0.694 NPC122792
Remote Similarity 0.6935 NPC245115
Remote Similarity 0.6934 NPC474227
Remote Similarity 0.6929 NPC309744
Remote Similarity 0.6923 NPC114325
Remote Similarity 0.6917 NPC270326
Remote Similarity 0.6917 NPC228875
Remote Similarity 0.6917 NPC71579
Remote Similarity 0.6917 NPC126216
Remote Similarity 0.6917 NPC262253
Remote Similarity 0.6917 NPC473411
Remote Similarity 0.6917 NPC105147
Remote Similarity 0.6912 NPC469621
Remote Similarity 0.6912 NPC470699
Remote Similarity 0.6906 NPC5423
Remote Similarity 0.6906 NPC162093
Remote Similarity 0.6906 NPC184447
Remote Similarity 0.6906 NPC7903
Remote Similarity 0.6906 NPC16208
Remote Similarity 0.6906 NPC470752
Remote Similarity 0.6906 NPC35932
Remote Similarity 0.6906 NPC160991
Remote Similarity 0.6905 NPC55300
Remote Similarity 0.6901 NPC296898
Remote Similarity 0.6899 NPC193067
Remote Similarity 0.6897 NPC244338
Remote Similarity 0.6894 NPC205850
Remote Similarity 0.6889 NPC27352
Remote Similarity 0.6889 NPC141739
Remote Similarity 0.6889 NPC136112
Remote Similarity 0.6889 NPC320242
Remote Similarity 0.688 NPC82016
Remote Similarity 0.6879 NPC470236
Remote Similarity 0.687 NPC20674
Remote Similarity 0.687 NPC172253
Remote Similarity 0.687 NPC119949
Remote Similarity 0.687 NPC59561
Remote Similarity 0.6866 NPC282496
Remote Similarity 0.6866 NPC233526
Remote Similarity 0.6866 NPC95168
Remote Similarity 0.6861 NPC82862
Remote Similarity 0.6861 NPC222127
Remote Similarity 0.6861 NPC474636
Remote Similarity 0.6861 NPC19694
Remote Similarity 0.6859 NPC329717
Remote Similarity 0.6859 NPC474858
Remote Similarity 0.6857 NPC263064
Remote Similarity 0.6857 NPC49074
Remote Similarity 0.6857 NPC229442
Remote Similarity 0.6857 NPC168059
Remote Similarity 0.6857 NPC475840
Remote Similarity 0.6857 NPC36437
Remote Similarity 0.6857 NPC241341
Remote Similarity 0.6857 NPC233018
Remote Similarity 0.6846 NPC471498
Remote Similarity 0.6846 NPC471503
Remote Similarity 0.6842 NPC235166
Remote Similarity 0.6842 NPC49341
Remote Similarity 0.6842 NPC145780
Remote Similarity 0.6838 NPC112596
Remote Similarity 0.6838 NPC476006
Remote Similarity 0.6838 NPC181361
Remote Similarity 0.6835 NPC309787
Remote Similarity 0.6835 NPC470095
Remote Similarity 0.6835 NPC470096
Remote Similarity 0.6831 NPC164857
Remote Similarity 0.6831 NPC471719
Remote Similarity 0.6825 NPC2682
Remote Similarity 0.6821 NPC475557
Remote Similarity 0.6809 NPC170694
Remote Similarity 0.6809 NPC310854
Remote Similarity 0.6809 NPC317380
Remote Similarity 0.6809 NPC474478
Remote Similarity 0.68 NPC474560
Remote Similarity 0.6791 NPC71090
Remote Similarity 0.6791 NPC474864
Remote Similarity 0.6791 NPC246967

Drug Structure

External Identifiers

TTD   DAP001127
DrugBank   DB00483
ChEMBL   CHEMBL1200993
IUPHAR/BPS  
PharmaGKB   PA164745088
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  65-29-2

Drug Properties

Molecular Weight  510.46
ALogP  -1.5501
MLogP  4.1
XLogP  4.257
HDA  0
HBD  0
Rotatable Bonds  30
TPSA  27.69
RO5 Violation  1