NPASS drugs

Drug Information

Drug ID:	NPD18
Drug Name:	Technetium (99Mtc) Galtifenin
Molecular Formula:	2C15H19IN2O5.Tc
Canonical SMILES:	CCc1ccc(c(c1N=C(N(CC(=O)O)CC(=O)O)O)CC)I.CCc1ccc(c(c1N=C(N(CC(=O)[O-])CC(=O)[O-])[O-])CC)I.[99Tc+3]
Standard InCHI:	InChI=1S/2C15H19IN2O5.Tc/c21-3-9-5-6-11(16)10(4-2)14(9)17-15(23)18(7-12(19)20)8-13(21)22;/h25-6H,3-4,7-8H2,1-2H3,(H,17,23)(H,19,20)(H,21,22);/q;;+3/p-3/i;;1+1
Standard InCHIKey:	XMUMFYPPULZPRS-FCHARDOESA-K
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD18

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	86
0.1-0.2	1276
0.2-0.3	8653
0.3-0.4	13894
0.4-0.5	5506
0.5-0.6	1343
0.6-0.7	131
0.7-0.8	1
0.8-0.85	0
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	0.7018	NPC78154
Remote Similarity	0.6947	NPC316582
Remote Similarity	0.6917	NPC328683
Remote Similarity	0.6917	NPC283130
Remote Similarity	0.68	NPC164802
Remote Similarity	0.6723	NPC471320
Remote Similarity	0.6723	NPC471319
Remote Similarity	0.6667	NPC228515
Remote Similarity	0.6612	NPC322598
Remote Similarity	0.6565	NPC288232
Remote Similarity	0.656	NPC476198
Remote Similarity	0.6532	NPC474430
Remote Similarity	0.6522	NPC322433
Remote Similarity	0.6522	NPC477937
Remote Similarity	0.65	NPC108339
Remote Similarity	0.6423	NPC12730
Remote Similarity	0.641	NPC111233
Remote Similarity	0.6383	NPC226662
Remote Similarity	0.6378	NPC327481
Remote Similarity	0.6331	NPC472244
Remote Similarity	0.6331	NPC470343
Remote Similarity	0.6325	NPC473031
Remote Similarity	0.632	NPC329375
Remote Similarity	0.6319	NPC313352
Remote Similarity	0.6301	NPC132636
Remote Similarity	0.6301	NPC287358
Remote Similarity	0.6299	NPC67043
Remote Similarity	0.6294	NPC207428
Remote Similarity	0.6291	NPC478039
Remote Similarity	0.6291	NPC324445
Remote Similarity	0.6281	NPC469330
Remote Similarity	0.6276	NPC300299
Remote Similarity	0.6271	NPC325441
Remote Similarity	0.627	NPC178681
Remote Similarity	0.627	NPC164859
Remote Similarity	0.6267	NPC314186
Remote Similarity	0.6259	NPC83214
Remote Similarity	0.6259	NPC317758
Remote Similarity	0.625	NPC254798
Remote Similarity	0.6241	NPC72473
Remote Similarity	0.6241	NPC307437
Remote Similarity	0.6241	NPC205652
Remote Similarity	0.6241	NPC58827
Remote Similarity	0.6241	NPC470550
Remote Similarity	0.6228	NPC307456
Remote Similarity	0.6218	NPC470877
Remote Similarity	0.6212	NPC474584
Remote Similarity	0.6204	NPC317564
Remote Similarity	0.6203	NPC154478
Remote Similarity	0.6197	NPC150863
Remote Similarity	0.619	NPC291610
Remote Similarity	0.6188	NPC138293
Remote Similarity	0.6188	NPC113056
Remote Similarity	0.6179	NPC25565
Remote Similarity	0.6178	NPC84317
Remote Similarity	0.6176	NPC264580
Remote Similarity	0.6176	NPC220698
Remote Similarity	0.6174	NPC43477
Remote Similarity	0.6167	NPC141139
Remote Similarity	0.6167	NPC121872
Remote Similarity	0.6167	NPC78041
Remote Similarity	0.6167	NPC209764
Remote Similarity	0.6167	NPC74936
Remote Similarity	0.6167	NPC159178
Remote Similarity	0.6167	NPC471307
Remote Similarity	0.6167	NPC258627
Remote Similarity	0.6165	NPC187036
Remote Similarity	0.6164	NPC314835
Remote Similarity	0.6154	NPC194562
Remote Similarity	0.6148	NPC476483
Remote Similarity	0.6148	NPC313673
Remote Similarity	0.6148	NPC470544
Remote Similarity	0.6148	NPC239357
Remote Similarity	0.6136	NPC329011
Remote Similarity	0.6131	NPC177684
Remote Similarity	0.6131	NPC291962
Remote Similarity	0.6129	NPC475439
Remote Similarity	0.6129	NPC472258
Remote Similarity	0.6129	NPC473501
Remote Similarity	0.6127	NPC476950
Remote Similarity	0.6127	NPC478079
Remote Similarity	0.6121	NPC15839
Remote Similarity	0.6116	NPC245259
Remote Similarity	0.6107	NPC207554
Remote Similarity	0.6103	NPC470545
Remote Similarity	0.6103	NPC192209
Remote Similarity	0.6098	NPC303045
Remote Similarity	0.6098	NPC161972
Remote Similarity	0.6087	NPC189116
Remote Similarity	0.6087	NPC112373
Remote Similarity	0.6087	NPC161956
Remote Similarity	0.6087	NPC258531
Remote Similarity	0.6081	NPC122553
Remote Similarity	0.6074	NPC197470
Remote Similarity	0.6071	NPC271642
Remote Similarity	0.6069	NPC325479
Remote Similarity	0.6067	NPC470301
Remote Similarity	0.6061	NPC319579
Remote Similarity	0.6058	NPC470546
Remote Similarity	0.6058	NPC310467
Remote Similarity	0.605	NPC262295
Remote Similarity	0.605	NPC471638
Remote Similarity	0.6045	NPC314141
Remote Similarity	0.6045	NPC276949
Remote Similarity	0.6045	NPC35850
Remote Similarity	0.6042	NPC314431
Remote Similarity	0.6042	NPC280807
Remote Similarity	0.6042	NPC472245
Remote Similarity	0.6038	NPC104345
Remote Similarity	0.6038	NPC153694
Remote Similarity	0.6038	NPC211525
Remote Similarity	0.6029	NPC2265
Remote Similarity	0.6029	NPC147957
Remote Similarity	0.6016	NPC322040
Remote Similarity	0.6016	NPC471309
Remote Similarity	0.6016	NPC471317
Remote Similarity	0.6016	NPC202613
Remote Similarity	0.6014	NPC226143
Remote Similarity	0.6014	NPC325599
Remote Similarity	0.6013	NPC473297
Remote Similarity	0.6	NPC243162
Remote Similarity	0.6	NPC10781
Remote Similarity	0.6	NPC30445
Remote Similarity	0.6	NPC122493
Remote Similarity	0.6	NPC97380
Remote Similarity	0.6	NPC263709
Remote Similarity	0.6	NPC63210
Remote Similarity	0.6	NPC243673
Remote Similarity	0.6	NPC33742
Remote Similarity	0.6	NPC310403
Remote Similarity	0.6	NPC293628
Remote Similarity	0.6	NPC148468
Remote Similarity	0.5986	NPC474926
Remote Similarity	0.5986	NPC101719
Remote Similarity	0.5985	NPC313449
Remote Similarity	0.5985	NPC169328
Remote Similarity	0.5984	NPC226438
Remote Similarity	0.5982	NPC98976
Remote Similarity	0.5975	NPC94167
Remote Similarity	0.5975	NPC172937
Remote Similarity	0.5974	NPC259678
Remote Similarity	0.5971	NPC200964
Remote Similarity	0.5971	NPC476990
Remote Similarity	0.5969	NPC469974
Remote Similarity	0.5963	NPC68650
Remote Similarity	0.596	NPC468984
Remote Similarity	0.596	NPC316202
Remote Similarity	0.5959	NPC476685
Remote Similarity	0.5959	NPC476687
Remote Similarity	0.5959	NPC476689
Remote Similarity	0.5954	NPC172170
Remote Similarity	0.5942	NPC237420
Remote Similarity	0.5942	NPC314992
Remote Similarity	0.5935	NPC13470
Remote Similarity	0.5935	NPC473661
Remote Similarity	0.5933	NPC469560
Remote Similarity	0.5933	NPC319645
Remote Similarity	0.5931	NPC187231
Remote Similarity	0.5929	NPC202521
Remote Similarity	0.5929	NPC257490
Remote Similarity	0.5929	NPC56634
Remote Similarity	0.5929	NPC71684
Remote Similarity	0.5926	NPC296163
Remote Similarity	0.5924	NPC154602
Remote Similarity	0.5923	NPC473418
Remote Similarity	0.5923	NPC143516
Remote Similarity	0.5915	NPC22746
Remote Similarity	0.5915	NPC472115
Remote Similarity	0.5915	NPC222466
Remote Similarity	0.5915	NPC472114
Remote Similarity	0.5912	NPC161827
Remote Similarity	0.5912	NPC14672
Remote Similarity	0.5912	NPC315276
Remote Similarity	0.5912	NPC285926
Remote Similarity	0.5906	NPC267508
Remote Similarity	0.5906	NPC471123
Remote Similarity	0.5902	NPC191444
Remote Similarity	0.5897	NPC321617
Remote Similarity	0.5897	NPC477974
Remote Similarity	0.589	NPC316746
Remote Similarity	0.5887	NPC252878
Remote Similarity	0.5887	NPC39818
Remote Similarity	0.5886	NPC285381
Remote Similarity	0.5882	NPC3210
Remote Similarity	0.5882	NPC478040
Remote Similarity	0.5882	NPC475685
Remote Similarity	0.5882	NPC314287
Remote Similarity	0.5878	NPC130898
Remote Similarity	0.5878	NPC191215
Remote Similarity	0.5878	NPC45033
Remote Similarity	0.5878	NPC474973
Remote Similarity	0.5878	NPC274089
Remote Similarity	0.5878	NPC474804
Remote Similarity	0.5874	NPC325013
Remote Similarity	0.5874	NPC205946
Remote Similarity	0.5873	NPC324569
Remote Similarity	0.5873	NPC311242
Remote Similarity	0.5868	NPC12429
Remote Similarity	0.5862	NPC101372
Remote Similarity	0.586	NPC473329

Drug Structure

NPD18 OpenBabel08201723022D 50 49 0 0 0 0 0 0 0 0999 V2000 12.7583 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4904 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6244 -6.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.4282 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -5.0000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 11.0263 -4.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 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 1.3660 -1.5000 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 3.9641 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2246 -1.3651 0.0000 Tc 0 1 0 0 0 15 0 0 0 0 0 0 7.4282 -5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 17 1 0 0 0 0 15 17 2 3 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 41 1 0 0 0 0 31 36 1 0 0 0 0 31 41 1 0 0 0 0 32 37 2 0 0 0 0 33 34 2 0 0 0 0 33 37 1 0 0 0 0 34 39 1 0 0 0 0 35 42 2 0 0 0 0 35 43 1 0 0 0 0 36 44 2 0 0 0 0 36 45 1 0 0 0 0 37 40 1 0 0 0 0 38 40 2 3 0 0 0 38 41 1 0 0 0 0 38 46 1 0 0 0 0 43 48 1 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 M ISO 1 47 99 M CHG 4 20 -1 22 -1 23 -1 47 3 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	434.03
ALogP	1.0762
MLogP	2.23
XLogP	3.854
HDA	7
HBD	3
Rotatable Bonds	14
TPSA	110.43
RO5 Violation	0