NPASS drugs

Drug Information

Drug ID:	NPD3483
Drug Name:	Mepazine Acetate
Molecular Formula:	C19H22N2S.C2H4O2
Canonical SMILES:	CN1CCCC(C1)CN1c2ccccc2Sc2c1cccc2.CC(=O)O
Standard InCHI:	InChI=1S/C19H22N2S.C2H4O2/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21;1-2(3)4/h2-5,8-11,15H,6-7,12-14H2,1H3;1H3,(H,3,4)
Standard InCHIKey:	COBIOCPXKOZHSU-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3483

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	533
0.1-0.2	7145
0.2-0.3	13950
0.3-0.4	6231
0.4-0.5	2482
0.5-0.6	513
0.6-0.7	32
0.7-0.8	2
0.8-0.85	1
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	0.877	NPC473417
Intermediate Similarity	0.8214	NPC328877
Intermediate Similarity	0.7876	NPC291610
Intermediate Similarity	0.7	NPC475915
Remote Similarity	0.6806	NPC320863
Remote Similarity	0.6797	NPC218710
Remote Similarity	0.6741	NPC252794
Remote Similarity	0.6696	NPC229477
Remote Similarity	0.6692	NPC313449
Remote Similarity	0.6622	NPC321617
Remote Similarity	0.6565	NPC192209
Remote Similarity	0.6512	NPC296163
Remote Similarity	0.6512	NPC187036
Remote Similarity	0.6508	NPC302790
Remote Similarity	0.6412	NPC288232
Remote Similarity	0.6372	NPC134825
Remote Similarity	0.6356	NPC470926
Remote Similarity	0.6299	NPC79618
Remote Similarity	0.6299	NPC434
Remote Similarity	0.6269	NPC264580
Remote Similarity	0.6159	NPC469735
Remote Similarity	0.6143	NPC273714
Remote Similarity	0.6103	NPC226143
Remote Similarity	0.6099	NPC476140
Remote Similarity	0.6096	NPC471123
Remote Similarity	0.6056	NPC328590
Remote Similarity	0.6042	NPC53044
Remote Similarity	0.6032	NPC239854
Remote Similarity	0.6026	NPC20144
Remote Similarity	0.6026	NPC161108
Remote Similarity	0.6014	NPC9856
Remote Similarity	0.6014	NPC314102
Remote Similarity	0.6014	NPC257490
Remote Similarity	0.6014	NPC251722
Remote Similarity	0.6	NPC164802
Remote Similarity	0.6	NPC206592
Remote Similarity	0.5986	NPC476950
Remote Similarity	0.5986	NPC145754
Remote Similarity	0.5984	NPC474430
Remote Similarity	0.5974	NPC21605
Remote Similarity	0.5973	NPC130251
Remote Similarity	0.5966	NPC297532
Remote Similarity	0.5959	NPC313352
Remote Similarity	0.5957	NPC476322
Remote Similarity	0.5952	NPC326792
Remote Similarity	0.5948	NPC104070
Remote Similarity	0.5935	NPC329430
Remote Similarity	0.5933	NPC22082
Remote Similarity	0.5933	NPC186284
Remote Similarity	0.5923	NPC20322
Remote Similarity	0.5912	NPC81561
Remote Similarity	0.5909	NPC469740
Remote Similarity	0.5906	NPC469560
Remote Similarity	0.5894	NPC59084
Remote Similarity	0.5893	NPC271642
Remote Similarity	0.5891	NPC313362
Remote Similarity	0.5882	NPC313673
Remote Similarity	0.5874	NPC469949
Remote Similarity	0.5874	NPC478079
Remote Similarity	0.5873	NPC75496
Remote Similarity	0.5871	NPC109787
Remote Similarity	0.587	NPC54102
Remote Similarity	0.587	NPC291962
Remote Similarity	0.587	NPC177684
Remote Similarity	0.587	NPC162689
Remote Similarity	0.5868	NPC191444
Remote Similarity	0.5862	NPC476131
Remote Similarity	0.5856	NPC66775
Remote Similarity	0.5855	NPC473868
Remote Similarity	0.5855	NPC63157
Remote Similarity	0.5845	NPC122718
Remote Similarity	0.5839	NPC148140
Remote Similarity	0.5828	NPC470301
Remote Similarity	0.5828	NPC88097
Remote Similarity	0.5827	NPC112373
Remote Similarity	0.5827	NPC258531
Remote Similarity	0.5827	NPC161956
Remote Similarity	0.5822	NPC69914
Remote Similarity	0.5816	NPC329825
Remote Similarity	0.5809	NPC143156
Remote Similarity	0.5804	NPC98976
Remote Similarity	0.5796	NPC148592
Remote Similarity	0.5796	NPC40070
Remote Similarity	0.5793	NPC287895
Remote Similarity	0.5785	NPC315403
Remote Similarity	0.5785	NPC176858
Remote Similarity	0.5776	NPC221786
Remote Similarity	0.5776	NPC475990
Remote Similarity	0.5776	NPC474880
Remote Similarity	0.5769	NPC474695
Remote Similarity	0.5766	NPC125416
Remote Similarity	0.5764	NPC135488
Remote Similarity	0.5763	NPC169016
Remote Similarity	0.5759	NPC470233
Remote Similarity	0.5752	NPC88121
Remote Similarity	0.575	NPC262295
Remote Similarity	0.5745	NPC182570
Remote Similarity	0.5745	NPC48564
Remote Similarity	0.5745	NPC265605
Remote Similarity	0.5745	NPC268534
Remote Similarity	0.5742	NPC264589
Remote Similarity	0.5741	NPC229173
Remote Similarity	0.5725	NPC31651
Remote Similarity	0.5724	NPC104483
Remote Similarity	0.5724	NPC316811
Remote Similarity	0.5724	NPC301760
Remote Similarity	0.5724	NPC32002
Remote Similarity	0.5724	NPC315348
Remote Similarity	0.5714	NPC469897
Remote Similarity	0.5706	NPC469741
Remote Similarity	0.5705	NPC300299
Remote Similarity	0.5696	NPC33421
Remote Similarity	0.5694	NPC245244
Remote Similarity	0.5694	NPC146373
Remote Similarity	0.5694	NPC69277
Remote Similarity	0.5694	NPC166424
Remote Similarity	0.5687	NPC476219
Remote Similarity	0.5686	NPC2949
Remote Similarity	0.5683	NPC471402
Remote Similarity	0.5683	NPC240136
Remote Similarity	0.5683	NPC297486
Remote Similarity	0.5674	NPC215519
Remote Similarity	0.5667	NPC198988
Remote Similarity	0.5664	NPC46358
Remote Similarity	0.5664	NPC301874
Remote Similarity	0.5662	NPC57051
Remote Similarity	0.566	NPC117032
Remote Similarity	0.5655	NPC151779
Remote Similarity	0.5649	NPC469537
Remote Similarity	0.5645	NPC108800
Remote Similarity	0.5643	NPC91958
Remote Similarity	0.5641	NPC307456
Remote Similarity	0.5638	NPC184437
Remote Similarity	0.5636	NPC2165
Remote Similarity	0.5636	NPC195507
Remote Similarity	0.5636	NPC475420
Remote Similarity	0.563	NPC27802
Remote Similarity	0.5625	NPC213774
Remote Similarity	0.5625	NPC478076
Remote Similarity	0.562	NPC43655
Remote Similarity	0.562	NPC473901
Remote Similarity	0.5616	NPC321053
Remote Similarity	0.5615	NPC66699
Remote Similarity	0.5612	NPC476566
Remote Similarity	0.561	NPC78154
Remote Similarity	0.5608	NPC282398

Drug Structure

NPD3483 OpenBabel08211703112D 27 29 0 0 1 0 0 0 0 0999 V2000 0.5000 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.0000 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 3.0981 -2.5000 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 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.5000 0.0000 C 0 0 3 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 5.6962 -4.0000 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 6.5622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -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 6.5622 -2.5000 0.0000 S 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 10.1603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -0.5000 0.0000 O 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 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 15 1 0 0 0 0 8 16 2 0 0 0 0 9 17 2 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	310.15
ALogP	0.4156
MLogP	3.22
XLogP	4.741
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	31.78
RO5 Violation	0