NPASS drugs

Drug Information

Drug ID:	NPD3010
Drug Name:	Alimemazine
Molecular Formula:	C18H22N2S
Canonical SMILES:	CN(CC(CN1c2ccccc2Sc2c1cccc2)C)C
Standard InCHI:	InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
Standard InCHIKey:	ZZHLYYDVIOPZBE-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3010

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	517
0.1-0.2	8965
0.2-0.3	13294
0.3-0.4	5441
0.4-0.5	2198
0.5-0.6	437
0.6-0.7	33
0.7-0.8	3
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	0.8598	NPC328877
Intermediate Similarity	0.8361	NPC473417
Intermediate Similarity	0.7909	NPC291610
Intermediate Similarity	0.705	NPC320863
Intermediate Similarity	0.7009	NPC229477
Remote Similarity	0.68	NPC218710
Remote Similarity	0.6667	NPC134825
Remote Similarity	0.6621	NPC321617
Remote Similarity	0.6615	NPC475915
Remote Similarity	0.6562	NPC192209
Remote Similarity	0.6562	NPC313449
Remote Similarity	0.6508	NPC187036
Remote Similarity	0.6508	NPC296163
Remote Similarity	0.6504	NPC302790
Remote Similarity	0.6406	NPC288232
Remote Similarity	0.637	NPC252794
Remote Similarity	0.637	NPC273714
Remote Similarity	0.6348	NPC470926
Remote Similarity	0.629	NPC434
Remote Similarity	0.629	NPC79618
Remote Similarity	0.626	NPC264580
Remote Similarity	0.623	NPC474430
Remote Similarity	0.6228	NPC297532
Remote Similarity	0.6198	NPC326792
Remote Similarity	0.616	NPC20322
Remote Similarity	0.6132	NPC66775
Remote Similarity	0.6129	NPC313362
Remote Similarity	0.6116	NPC75496
Remote Similarity	0.609	NPC226143
Remote Similarity	0.6087	NPC476140
Remote Similarity	0.6043	NPC328590
Remote Similarity	0.6034	NPC315403
Remote Similarity	0.6031	NPC143156
Remote Similarity	0.6013	NPC161108
Remote Similarity	0.6	NPC257490
Remote Similarity	0.6	NPC314102
Remote Similarity	0.6	NPC287895
Remote Similarity	0.6	NPC251722
Remote Similarity	0.5985	NPC125416
Remote Similarity	0.5984	NPC164802
Remote Similarity	0.5971	NPC476950
Remote Similarity	0.5971	NPC469949
Remote Similarity	0.5971	NPC145754
Remote Similarity	0.5944	NPC313352
Remote Similarity	0.594	NPC31651
Remote Similarity	0.5929	NPC104070
Remote Similarity	0.5926	NPC301874
Remote Similarity	0.5917	NPC329430
Remote Similarity	0.5915	NPC53044
Remote Similarity	0.5899	NPC69277
Remote Similarity	0.5896	NPC81561
Remote Similarity	0.5893	NPC307456
Remote Similarity	0.5887	NPC239854
Remote Similarity	0.5887	NPC9856
Remote Similarity	0.5878	NPC59084
Remote Similarity	0.5872	NPC271642
Remote Similarity	0.5865	NPC313673
Remote Similarity	0.5862	NPC471123
Remote Similarity	0.5862	NPC43655
Remote Similarity	0.5857	NPC151779
Remote Similarity	0.5857	NPC478079
Remote Similarity	0.5854	NPC213774
Remote Similarity	0.5852	NPC54102
Remote Similarity	0.5852	NPC162689
Remote Similarity	0.5852	NPC291962
Remote Similarity	0.5852	NPC177684
Remote Similarity	0.585	NPC130251
Remote Similarity	0.5849	NPC271732
Remote Similarity	0.5847	NPC191444
Remote Similarity	0.5839	NPC63157
Remote Similarity	0.5839	NPC473868
Remote Similarity	0.5833	NPC473901
Remote Similarity	0.5828	NPC469735
Remote Similarity	0.5827	NPC122718
Remote Similarity	0.5821	NPC148140
Remote Similarity	0.5816	NPC321053
Remote Similarity	0.5811	NPC186284
Remote Similarity	0.5811	NPC22082
Remote Similarity	0.5809	NPC258531
Remote Similarity	0.5809	NPC161956
Remote Similarity	0.5809	NPC112373
Remote Similarity	0.5789	NPC15839
Remote Similarity	0.5789	NPC469740
Remote Similarity	0.578	NPC98976
Remote Similarity	0.5779	NPC148592
Remote Similarity	0.5763	NPC107135
Remote Similarity	0.5763	NPC176858
Remote Similarity	0.5752	NPC21605
Remote Similarity	0.5745	NPC135488
Remote Similarity	0.5739	NPC169016
Remote Similarity	0.5736	NPC231655
Remote Similarity	0.5733	NPC88121
Remote Similarity	0.5728	NPC22627
Remote Similarity	0.5726	NPC262295
Remote Similarity	0.5725	NPC48564
Remote Similarity	0.5725	NPC268534
Remote Similarity	0.5725	NPC182570
Remote Similarity	0.5725	NPC265605
Remote Similarity	0.5724	NPC264589
Remote Similarity	0.5714	NPC476322
Remote Similarity	0.5705	NPC32002
Remote Similarity	0.5705	NPC104483
Remote Similarity	0.5705	NPC316811
Remote Similarity	0.5705	NPC315348
Remote Similarity	0.5695	NPC20144
Remote Similarity	0.5685	NPC300299
Remote Similarity	0.5683	NPC56856
Remote Similarity	0.5677	NPC33421
Remote Similarity	0.5677	NPC206592
Remote Similarity	0.5676	NPC469560
Remote Similarity	0.5667	NPC2949
Remote Similarity	0.5662	NPC471402
Remote Similarity	0.5662	NPC240136
Remote Similarity	0.5662	NPC297486
Remote Similarity	0.5652	NPC215519
Remote Similarity	0.5646	NPC198988
Remote Similarity	0.5645	NPC120203
Remote Similarity	0.5643	NPC46358
Remote Similarity	0.5639	NPC57051
Remote Similarity	0.5625	NPC476131
Remote Similarity	0.5625	NPC474695
Remote Similarity	0.562	NPC108800
Remote Similarity	0.562	NPC91958
Remote Similarity	0.5616	NPC184437
Remote Similarity	0.5606	NPC27802
Remote Similarity	0.56	NPC88097
Remote Similarity	0.56	NPC301760
Remote Similarity	0.56	NPC470301

Drug Structure

NPD3010 OpenBabel08211702562D 21 23 0 0 1 0 0 0 0 0999 V2000 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 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 -2.5981 1.5000 0.0000 C 0 0 0 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 3 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 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 5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 17 2 0 0 0 0 11 18 2 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001077
DrugBank	DB01246
ChEMBL	CHEMBL829
IUPHAR/BPS	7237
PharmaGKB	PA164744009
KEGG Drug
PubChem CID	5574
ChEBI	9725
CAS Number	84-96-8

Drug Properties

Molecular Weight	298.15
ALogP	0.9782
MLogP	3.11
XLogP	4.658
HDA	2
HBD	0
Rotatable Bonds	7
TPSA	31.78
RO5 Violation	0