NPASS drugs

Drug Information

Drug ID:	NPD4546
Drug Name:	mequitamium iodide
Molecular Formula:	C21H25N2S
Canonical SMILES:	C[N@+]12CC[C@H](CC1)[C@H](C2)CN1c2ccccc2Sc2c1cccc2
Standard InCHI:	InChI=1S/C21H25N2S/c1-23-12-10-16(11-13-23)17(15-23)14-22-18-6-2-4-8-20(18)24-21-9-5-3-7-19(21)22/h2-9,16-17H,10-15H2,1H3/q+1/t16-,17-,23+/m0/s1
Standard InCHIKey:	LRHZGVSONLULIX-HKARXFIJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4546

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	576
0.1-0.2	6113
0.2-0.3	14333
0.3-0.4	6746
0.4-0.5	2540
0.5-0.6	545
0.6-0.7	33
0.7-0.8	3
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8571	NPC473417
Intermediate Similarity	0.7863	NPC328877
Intermediate Similarity	0.7692	NPC291610
Intermediate Similarity	0.7111	NPC252794
Remote Similarity	0.6992	NPC475915
Remote Similarity	0.6577	NPC320863
Remote Similarity	0.6567	NPC313449
Remote Similarity	0.6541	NPC218710
Remote Similarity	0.6513	NPC321617
Remote Similarity	0.6444	NPC192209
Remote Similarity	0.641	NPC229477
Remote Similarity	0.6391	NPC187036
Remote Similarity	0.6391	NPC296163
Remote Similarity	0.6385	NPC302790
Remote Similarity	0.6364	NPC470926
Remote Similarity	0.6308	NPC434
Remote Similarity	0.6308	NPC79618
Remote Similarity	0.6296	NPC288232
Remote Similarity	0.6277	NPC264580
Remote Similarity	0.6275	NPC469735
Remote Similarity	0.6115	NPC206592
Remote Similarity	0.6107	NPC471123
Remote Similarity	0.6102	NPC134825
Remote Similarity	0.6087	NPC221786
Remote Similarity	0.6087	NPC474880
Remote Similarity	0.6069	NPC328590
Remote Similarity	0.6054	NPC53044
Remote Similarity	0.6049	NPC229173
Remote Similarity	0.6047	NPC239854
Remote Similarity	0.6039	NPC20144
Remote Similarity	0.6027	NPC9856
Remote Similarity	0.6026	NPC314102
Remote Similarity	0.6026	NPC469740
Remote Similarity	0.6026	NPC251722
Remote Similarity	0.6	NPC476140
Remote Similarity	0.6	NPC145754
Remote Similarity	0.6	NPC226143
Remote Similarity	0.5987	NPC21605
Remote Similarity	0.5987	NPC130251
Remote Similarity	0.5986	NPC476131
Remote Similarity	0.5973	NPC313352
Remote Similarity	0.5966	NPC104070
Remote Similarity	0.5952	NPC329430
Remote Similarity	0.5948	NPC22082
Remote Similarity	0.5948	NPC186284
Remote Similarity	0.5946	NPC69914
Remote Similarity	0.5939	NPC475420
Remote Similarity	0.5938	NPC161108
Remote Similarity	0.5931	NPC273714
Remote Similarity	0.5915	NPC314192
Remote Similarity	0.5915	NPC257490
Remote Similarity	0.5909	NPC59084
Remote Similarity	0.5899	NPC313673
Remote Similarity	0.5896	NPC164802
Remote Similarity	0.589	NPC476950
Remote Similarity	0.589	NPC478079
Remote Similarity	0.589	NPC475990
Remote Similarity	0.5887	NPC191444
Remote Similarity	0.5886	NPC109787
Remote Similarity	0.5871	NPC473868
Remote Similarity	0.5871	NPC63157
Remote Similarity	0.5862	NPC476322
Remote Similarity	0.5844	NPC88097
Remote Similarity	0.5839	NPC478076
Remote Similarity	0.5833	NPC474897
Remote Similarity	0.5833	NPC329825
Remote Similarity	0.5818	NPC469741
Remote Similarity	0.5817	NPC469560
Remote Similarity	0.5816	NPC81561
Remote Similarity	0.5813	NPC148592
Remote Similarity	0.5813	NPC40070
Remote Similarity	0.5806	NPC176858
Remote Similarity	0.5799	NPC201634
Remote Similarity	0.5789	NPC474695
Remote Similarity	0.5782	NPC469949
Remote Similarity	0.5776	NPC271642
Remote Similarity	0.5776	NPC470233
Remote Similarity	0.5775	NPC177684
Remote Similarity	0.5775	NPC54102
Remote Similarity	0.5775	NPC291962
Remote Similarity	0.5775	NPC162689
Remote Similarity	0.5765	NPC473880
Remote Similarity	0.5759	NPC264589
Remote Similarity	0.5758	NPC81229
Remote Similarity	0.5758	NPC474430
Remote Similarity	0.5758	NPC255229
Remote Similarity	0.5753	NPC122718
Remote Similarity	0.5745	NPC148140
Remote Similarity	0.5742	NPC316811
Remote Similarity	0.5742	NPC470301
Remote Similarity	0.5742	NPC315348
Remote Similarity	0.5742	NPC301760
Remote Similarity	0.5742	NPC104483
Remote Similarity	0.5742	NPC32002
Remote Similarity	0.5734	NPC112373
Remote Similarity	0.5734	NPC161956
Remote Similarity	0.5734	NPC258531
Remote Similarity	0.5732	NPC469897
Remote Similarity	0.5726	NPC297532
Remote Similarity	0.5725	NPC326792
Remote Similarity	0.5723	NPC194881
Remote Similarity	0.5714	NPC66699
Remote Similarity	0.5714	NPC33421
Remote Similarity	0.5706	NPC476219
Remote Similarity	0.5705	NPC2949
Remote Similarity	0.5704	NPC20322
Remote Similarity	0.5698	NPC280852
Remote Similarity	0.569	NPC98976
Remote Similarity	0.5686	NPC198988
Remote Similarity	0.568	NPC475248
Remote Similarity	0.568	NPC63047
Remote Similarity	0.5672	NPC313362
Remote Similarity	0.5669	NPC88121
Remote Similarity	0.5669	NPC469537
Remote Similarity	0.5669	NPC108800
Remote Similarity	0.5664	NPC91958
Remote Similarity	0.5661	NPC175916
Remote Similarity	0.5656	NPC169016
Remote Similarity	0.5655	NPC265605
Remote Similarity	0.5655	NPC48564
Remote Similarity	0.5655	NPC268534
Remote Similarity	0.5655	NPC2165
Remote Similarity	0.5655	NPC195507
Remote Similarity	0.5655	NPC182570
Remote Similarity	0.5649	NPC75496
Remote Similarity	0.5645	NPC262295
Remote Similarity	0.5636	NPC167635
Remote Similarity	0.5636	NPC193740
Remote Similarity	0.5634	NPC476566
Remote Similarity	0.5629	NPC282398
Remote Similarity	0.5625	NPC124636
Remote Similarity	0.5621	NPC300299
Remote Similarity	0.5617	NPC66936
Remote Similarity	0.5617	NPC243756
Remote Similarity	0.5617	NPC154602
Remote Similarity	0.5608	NPC245244
Remote Similarity	0.5608	NPC146373
Remote Similarity	0.5608	NPC166424
Remote Similarity	0.5603	NPC143156
Remote Similarity	0.5603	NPC66775
Remote Similarity	0.56	NPC287895
Remote Similarity	0.56	NPC30445

Drug Structure

NPD4546 OpenBabel08211705262D 24 28 0 0 1 0 0 0 0 0999 V2000 -2.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 3 1 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 18 2 0 0 0 0 7 19 2 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 23 1 0 0 0 0 13 23 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 10 1 1 0 0 0 16 17 1 0 0 0 0 17 14 1 6 0 0 0 18 20 1 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 23 1 1 1 0 0 0 M CHG 1 23 1 M END $$$$

External Identifiers

TTD	DIB002209
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	337.17
ALogP	-1.8796
MLogP	3.44
XLogP	4.572
HDA	1
HBD	0
Rotatable Bonds	3
TPSA	28.54
RO5 Violation	0