NPASS drugs

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.

Range	Similarity Score Range
0-0.1	120
0.1-0.2	1593
0.2-0.3	8640
0.3-0.4	5866
0.4-0.5	4772
0.5-0.6	7578
0.6-0.7	2228
0.7-0.8	92
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD7533 OpenBabel08211712022D 39 36 0 0 0 0 0 0 0 0999 V2000 2.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6340 -7.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2321 -6.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -5.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8660 -2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6340 -6.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -7.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3660 -5.8301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -4.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 -5.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0000 -5.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -4.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -3.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -2.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.5000 -6.3301 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0000 -3.7321 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.5000 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -4.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0918 -2.5600 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 12.2321 -0.5000 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 13.2321 -0.5000 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 31 1 0 0 0 0 11 31 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 32 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 33 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 2 0 0 0 0 22 25 1 0 0 0 0 22 31 1 0 0 0 0 23 26 1 0 0 0 0 23 32 1 0 0 0 0 24 27 1 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 35 1 0 0 0 0 27 36 1 0 0 0 0 28 30 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M CHG 6 31 1 32 1 33 1 37 -1 38 -1 39 -1 M END $$$$

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