NPASS drugs

Drug Information

Drug ID:	NPD9348
Drug Name:	Iobenguane Sulfate I 131
Molecular Formula:	C8H10IN3.H2O4S
Canonical SMILES:	OS(=O)(=O)O.NC(=N)NCc1cccc(c1)[131I]
Standard InCHI:	InChI=1S/C8H10IN3.H2O4S/c9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)/i9+4;
Standard InCHIKey:	NMHJRGCKGFRFAQ-ZKFIMABGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9348

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	436
0.1-0.2	6128
0.2-0.3	11650
0.3-0.4	9579
0.4-0.5	2514
0.5-0.6	489
0.6-0.7	69
0.7-0.8	19
0.8-0.85	6
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	0.8478	NPC322040
Intermediate Similarity	0.8478	NPC469330
Intermediate Similarity	0.8452	NPC12857
Intermediate Similarity	0.8191	NPC108339
Intermediate Similarity	0.8105	NPC471319
Intermediate Similarity	0.8105	NPC471320
Intermediate Similarity	0.7889	NPC169016
Intermediate Similarity	0.7882	NPC98976
Intermediate Similarity	0.7831	NPC219246
Intermediate Similarity	0.7791	NPC271642
Intermediate Similarity	0.7791	NPC139658
Intermediate Similarity	0.7717	NPC258046
Intermediate Similarity	0.7526	NPC7067
Intermediate Similarity	0.75	NPC325662
Intermediate Similarity	0.75	NPC98269
Intermediate Similarity	0.7412	NPC229235
Intermediate Similarity	0.7356	NPC299134
Intermediate Similarity	0.7204	NPC119677
Intermediate Similarity	0.7204	NPC104070
Intermediate Similarity	0.7159	NPC113000
Intermediate Similarity	0.7159	NPC112609
Intermediate Similarity	0.7159	NPC122327
Intermediate Similarity	0.71	NPC329430
Intermediate Similarity	0.7079	NPC276699
Intermediate Similarity	0.7045	NPC244738
Remote Similarity	0.6923	NPC290638
Remote Similarity	0.6786	NPC314141
Remote Similarity	0.6729	NPC469974
Remote Similarity	0.6667	NPC326232
Remote Similarity	0.6636	NPC164802
Remote Similarity	0.6634	NPC470926
Remote Similarity	0.6598	NPC133162
Remote Similarity	0.6566	NPC473031
Remote Similarity	0.6495	NPC474088
Remote Similarity	0.6458	NPC231986
Remote Similarity	0.6436	NPC470877
Remote Similarity	0.6373	NPC159178
Remote Similarity	0.6373	NPC209764
Remote Similarity	0.6373	NPC471307
Remote Similarity	0.6373	NPC78041
Remote Similarity	0.6373	NPC74936
Remote Similarity	0.6373	NPC121872
Remote Similarity	0.6373	NPC141139
Remote Similarity	0.633	NPC474430
Remote Similarity	0.6327	NPC134825
Remote Similarity	0.6265	NPC149436
Remote Similarity	0.6262	NPC317642
Remote Similarity	0.6239	NPC291610
Remote Similarity	0.6239	NPC329375
Remote Similarity	0.6238	NPC17497
Remote Similarity	0.6238	NPC305602
Remote Similarity	0.6238	NPC262295
Remote Similarity	0.6238	NPC471638
Remote Similarity	0.6214	NPC191444
Remote Similarity	0.619	NPC198841
Remote Similarity	0.619	NPC471309
Remote Similarity	0.619	NPC269586
Remote Similarity	0.6186	NPC125416
Remote Similarity	0.6176	NPC30445
Remote Similarity	0.6176	NPC111233
Remote Similarity	0.6139	NPC203076
Remote Similarity	0.6136	NPC50266
Remote Similarity	0.6118	NPC120441
Remote Similarity	0.6118	NPC300345
Remote Similarity	0.6118	NPC65873
Remote Similarity	0.6118	NPC212114
Remote Similarity	0.6117	NPC176858
Remote Similarity	0.6117	NPC173991
Remote Similarity	0.6102	NPC101139
Remote Similarity	0.6102	NPC288232
Remote Similarity	0.6095	NPC473661
Remote Similarity	0.6091	NPC239854
Remote Similarity	0.6091	NPC327226
Remote Similarity	0.6078	NPC60408
Remote Similarity	0.6075	NPC317400
Remote Similarity	0.6071	NPC474695
Remote Similarity	0.6071	NPC277704
Remote Similarity	0.6063	NPC471306
Remote Similarity	0.6063	NPC471321
Remote Similarity	0.6058	NPC78154
Remote Similarity	0.6053	NPC302790
Remote Similarity	0.6053	NPC77294
Remote Similarity	0.605	NPC313673
Remote Similarity	0.6047	NPC114327
Remote Similarity	0.6047	NPC36357
Remote Similarity	0.6047	NPC8235
Remote Similarity	0.6022	NPC125144
Remote Similarity	0.6022	NPC121708
Remote Similarity	0.602	NPC475289
Remote Similarity	0.602	NPC475573
Remote Similarity	0.6019	NPC12429
Remote Similarity	0.6	NPC52764
Remote Similarity	0.6	NPC245259
Remote Similarity	0.6	NPC226438
Remote Similarity	0.5982	NPC226778
Remote Similarity	0.5982	NPC304761
Remote Similarity	0.5982	NPC150254
Remote Similarity	0.5982	NPC275467
Remote Similarity	0.5982	NPC147000
Remote Similarity	0.5978	NPC473206
Remote Similarity	0.5977	NPC169110
Remote Similarity	0.5977	NPC147062
Remote Similarity	0.5952	NPC252794
Remote Similarity	0.5943	NPC108800
Remote Similarity	0.5935	NPC273830
Remote Similarity	0.5929	NPC67043
Remote Similarity	0.5929	NPC476198
Remote Similarity	0.5929	NPC143516
Remote Similarity	0.5923	NPC101165
Remote Similarity	0.5909	NPC135924
Remote Similarity	0.5909	NPC310758
Remote Similarity	0.5909	NPC54368
Remote Similarity	0.5909	NPC246588
Remote Similarity	0.5909	NPC150196
Remote Similarity	0.5909	NPC248705
Remote Similarity	0.5909	NPC238023
Remote Similarity	0.5909	NPC210849
Remote Similarity	0.5906	NPC145754
Remote Similarity	0.5905	NPC316108
Remote Similarity	0.59	NPC14326
Remote Similarity	0.5897	NPC275410
Remote Similarity	0.5893	NPC164859
Remote Similarity	0.5888	NPC246757
Remote Similarity	0.5888	NPC291070
Remote Similarity	0.5882	NPC229477
Remote Similarity	0.5877	NPC130898
Remote Similarity	0.5877	NPC474973
Remote Similarity	0.5877	NPC474804
Remote Similarity	0.5872	NPC472258
Remote Similarity	0.5868	NPC313449
Remote Similarity	0.5862	NPC64270
Remote Similarity	0.5859	NPC311753
Remote Similarity	0.5859	NPC192623
Remote Similarity	0.5856	NPC29601
Remote Similarity	0.5846	NPC476689
Remote Similarity	0.5846	NPC476685
Remote Similarity	0.5846	NPC476687
Remote Similarity	0.5843	NPC29680
Remote Similarity	0.5843	NPC22786
Remote Similarity	0.5843	NPC200745
Remote Similarity	0.5843	NPC71009
Remote Similarity	0.5843	NPC66517
Remote Similarity	0.584	NPC283130
Remote Similarity	0.584	NPC328683
Remote Similarity	0.5833	NPC301874
Remote Similarity	0.5833	NPC20142
Remote Similarity	0.5833	NPC161972
Remote Similarity	0.5833	NPC215351
Remote Similarity	0.5833	NPC303045
Remote Similarity	0.5833	NPC256452
Remote Similarity	0.5826	NPC79618
Remote Similarity	0.5826	NPC434
Remote Similarity	0.5821	NPC125746
Remote Similarity	0.582	NPC320656
Remote Similarity	0.5806	NPC200936
Remote Similarity	0.5806	NPC475915
Remote Similarity	0.5798	NPC187036
Remote Similarity	0.578	NPC25565
Remote Similarity	0.5778	NPC88566
Remote Similarity	0.5778	NPC21211
Remote Similarity	0.5778	NPC113670
Remote Similarity	0.5776	NPC473676
Remote Similarity	0.5769	NPC53492
Remote Similarity	0.5761	NPC52330
Remote Similarity	0.5758	NPC267237
Remote Similarity	0.5755	NPC172128
Remote Similarity	0.5755	NPC204141
Remote Similarity	0.5752	NPC471317
Remote Similarity	0.5752	NPC202613
Remote Similarity	0.5752	NPC471310
Remote Similarity	0.5745	NPC271732
Remote Similarity	0.5741	NPC474974
Remote Similarity	0.5741	NPC71140
Remote Similarity	0.5739	NPC327481
Remote Similarity	0.573	NPC45255
Remote Similarity	0.5728	NPC3210
Remote Similarity	0.5727	NPC10781
Remote Similarity	0.5727	NPC122493
Remote Similarity	0.5727	NPC475439
Remote Similarity	0.5727	NPC293628
Remote Similarity	0.5727	NPC311242
Remote Similarity	0.5727	NPC473501
Remote Similarity	0.5726	NPC24777
Remote Similarity	0.5714	NPC198023
Remote Similarity	0.5714	NPC155172
Remote Similarity	0.5714	NPC32312
Remote Similarity	0.5714	NPC291066
Remote Similarity	0.5714	NPC314835
Remote Similarity	0.5703	NPC477937
Remote Similarity	0.57	NPC309279
Remote Similarity	0.5688	NPC58674
Remote Similarity	0.5682	NPC471322
Remote Similarity	0.5676	NPC290515
Remote Similarity	0.5676	NPC322598
Remote Similarity	0.5676	NPC226096
Remote Similarity	0.5676	NPC108606
Remote Similarity	0.5676	NPC164514
Remote Similarity	0.5676	NPC303611
Remote Similarity	0.5667	NPC296163
Remote Similarity	0.5652	NPC178527

Drug Structure

NPD9348 OpenBabel08211713352D 23 22 0 0 0 0 0 0 0 0999 V2000 5.6962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -2.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 16 17 2 0 0 0 0 M ISO 1 9 131 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	274.99
ALogP	0.9622
MLogP	1.9
XLogP	2.726
HDA	3
HBD	3
Rotatable Bonds	5
TPSA	61.9
RO5 Violation	0