NPASS drugs

Drug Information

Drug ID:	NPD2925
Drug Name:	Methdilazine
Molecular Formula:	C18H20N2S
Canonical SMILES:	CN1CCC(C1)CN1c2ccccc2Sc2c1cccc2
Standard InCHI:	InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3
Standard InCHIKey:	HTMIBDQKFHUPSX-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2925

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	489
0.1-0.2	7601
0.2-0.3	14035
0.3-0.4	5703
0.4-0.5	2449
0.5-0.6	562
0.6-0.7	48
0.7-0.8	1
0.8-0.85	2
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	0.8288	NPC328877
Intermediate Similarity	0.824	NPC473417
Intermediate Similarity	0.7788	NPC291610
Remote Similarity	0.6923	NPC475915
Remote Similarity	0.6853	NPC320863
Remote Similarity	0.6757	NPC229477
Remote Similarity	0.6615	NPC192209
Remote Similarity	0.6589	NPC218710
Remote Similarity	0.6565	NPC264580
Remote Similarity	0.6562	NPC187036
Remote Similarity	0.6562	NPC296163
Remote Similarity	0.6554	NPC321617
Remote Similarity	0.6544	NPC273714
Remote Similarity	0.6489	NPC313449
Remote Similarity	0.6462	NPC288232
Remote Similarity	0.6429	NPC302790
Remote Similarity	0.6429	NPC134825
Remote Similarity	0.6304	NPC252794
Remote Similarity	0.6299	NPC164802
Remote Similarity	0.6275	NPC161108
Remote Similarity	0.6271	NPC470926
Remote Similarity	0.6259	NPC145754
Remote Similarity	0.6259	NPC476950
Remote Similarity	0.622	NPC79618
Remote Similarity	0.622	NPC434
Remote Similarity	0.617	NPC287895
Remote Similarity	0.6165	NPC313673
Remote Similarity	0.6149	NPC59084
Remote Similarity	0.6143	NPC478079
Remote Similarity	0.6138	NPC471123
Remote Similarity	0.6129	NPC326792
Remote Similarity	0.6122	NPC130251
Remote Similarity	0.6107	NPC473868
Remote Similarity	0.6107	NPC63157
Remote Similarity	0.6094	NPC20322
Remote Similarity	0.6093	NPC469735
Remote Similarity	0.6081	NPC186284
Remote Similarity	0.6081	NPC22082
Remote Similarity	0.6071	NPC69277
Remote Similarity	0.6053	NPC469740
Remote Similarity	0.6048	NPC75496
Remote Similarity	0.6039	NPC148592
Remote Similarity	0.6032	NPC474430
Remote Similarity	0.6029	NPC226143
Remote Similarity	0.6028	NPC476140
Remote Similarity	0.6028	NPC151779
Remote Similarity	0.6017	NPC297532
Remote Similarity	0.6014	NPC265605
Remote Similarity	0.6014	NPC48564
Remote Similarity	0.6014	NPC182570
Remote Similarity	0.6013	NPC21605
Remote Similarity	0.5987	NPC264589
Remote Similarity	0.5986	NPC328590
Remote Similarity	0.5973	NPC104483
Remote Similarity	0.596	NPC20144
Remote Similarity	0.5946	NPC251722
Remote Similarity	0.5946	NPC469560
Remote Similarity	0.5946	NPC314102
Remote Similarity	0.5944	NPC9856
Remote Similarity	0.5942	NPC257490
Remote Similarity	0.5938	NPC313362
Remote Similarity	0.5935	NPC33421
Remote Similarity	0.5935	NPC206592
Remote Similarity	0.5933	NPC2949
Remote Similarity	0.5918	NPC198988
Remote Similarity	0.5909	NPC66775
Remote Similarity	0.5894	NPC88121
Remote Similarity	0.589	NPC313352
Remote Similarity	0.5882	NPC476566
Remote Similarity	0.5882	NPC31651
Remote Similarity	0.5867	NPC470301
Remote Similarity	0.5867	NPC88097
Remote Similarity	0.5867	NPC301760
Remote Similarity	0.5862	NPC53044
Remote Similarity	0.5862	NPC104070
Remote Similarity	0.5854	NPC329430
Remote Similarity	0.5852	NPC143156
Remote Similarity	0.5839	NPC81561
Remote Similarity	0.5833	NPC40070
Remote Similarity	0.5833	NPC315403
Remote Similarity	0.5827	NPC239854
Remote Similarity	0.5809	NPC125416
Remote Similarity	0.5806	NPC109787
Remote Similarity	0.5804	NPC271642
Remote Similarity	0.5804	NPC469949
Remote Similarity	0.5797	NPC291962
Remote Similarity	0.5797	NPC177684
Remote Similarity	0.5797	NPC54102
Remote Similarity	0.5797	NPC162689
Remote Similarity	0.5796	NPC470233
Remote Similarity	0.5789	NPC469537
Remote Similarity	0.5785	NPC191444
Remote Similarity	0.5775	NPC122718
Remote Similarity	0.5772	NPC325252
Remote Similarity	0.5766	NPC148140
Remote Similarity	0.5755	NPC161956
Remote Similarity	0.5755	NPC258531
Remote Similarity	0.5755	NPC112373
Remote Similarity	0.5733	NPC150259
Remote Similarity	0.5732	NPC154602
Remote Similarity	0.5732	NPC66936
Remote Similarity	0.5732	NPC243756
Remote Similarity	0.5724	NPC187231
Remote Similarity	0.5723	NPC476219
Remote Similarity	0.5714	NPC221786
Remote Similarity	0.5714	NPC474880
Remote Similarity	0.5714	NPC6436
Remote Similarity	0.5714	NPC301874
Remote Similarity	0.5714	NPC475990
Remote Similarity	0.5714	NPC56765
Remote Similarity	0.5714	NPC120203
Remote Similarity	0.5714	NPC98976
Remote Similarity	0.5714	NPC317642
Remote Similarity	0.5702	NPC176858
Remote Similarity	0.5695	NPC243162
Remote Similarity	0.5692	NPC474695
Remote Similarity	0.569	NPC231986
Remote Similarity	0.569	NPC307456
Remote Similarity	0.5679	NPC229173
Remote Similarity	0.5678	NPC169016
Remote Similarity	0.5676	NPC162417
Remote Similarity	0.5676	NPC316104
Remote Similarity	0.5676	NPC184437
Remote Similarity	0.5674	NPC268534
Remote Similarity	0.5669	NPC213774
Remote Similarity	0.5667	NPC43655
Remote Similarity	0.5667	NPC262295
Remote Similarity	0.5664	NPC476322
Remote Similarity	0.5664	NPC27740
Remote Similarity	0.5663	NPC91895
Remote Similarity	0.5662	NPC473901
Remote Similarity	0.5658	NPC471574
Remote Similarity	0.5658	NPC316811
Remote Similarity	0.5658	NPC32002
Remote Similarity	0.5658	NPC315348
Remote Similarity	0.5655	NPC321053
Remote Similarity	0.5646	NPC22079
Remote Similarity	0.5644	NPC469741
Remote Similarity	0.5638	NPC300299
Remote Similarity	0.5636	NPC271732
Remote Similarity	0.5634	NPC283130
Remote Similarity	0.5634	NPC328683
Remote Similarity	0.5633	NPC475763
Remote Similarity	0.5625	NPC476297
Remote Similarity	0.5621	NPC115611
Remote Similarity	0.5617	NPC474791
Remote Similarity	0.5615	NPC469974
Remote Similarity	0.5612	NPC297486
Remote Similarity	0.5612	NPC471402
Remote Similarity	0.5612	NPC240136
Remote Similarity	0.561	NPC328270
Remote Similarity	0.5608	NPC475450
Remote Similarity	0.5605	NPC470111
Remote Similarity	0.5603	NPC215519
Remote Similarity	0.56	NPC267508

Drug Structure

NPD2925 OpenBabel08211702562D 21 24 0 0 1 0 0 0 0 0999 V2000 -4.9535 1.1160 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 -0.0000 -3.0000 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 0.8660 -2.5000 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 -0.8660 -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 -4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 -0.0055 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 -3.4641 -1.0000 0.0000 C 0 0 3 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 -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 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 0.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 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 19 1 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 15 2 0 0 0 0 7 16 2 0 0 0 0 8 17 2 0 0 0 0 9 18 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 19 1 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	DAP001070
DrugBank	DB00902
ChEMBL	CHEMBL1200959
IUPHAR/BPS	7231
PharmaGKB	PA164743018
KEGG Drug	D04979
PubChem CID	14677
ChEBI	6823
CAS Number	1982-37-2

Drug Properties

Molecular Weight	296.13
ALogP	0.16
MLogP	3.11
XLogP	4.383
HDA	2
HBD	0
Rotatable Bonds	3
TPSA	31.78
RO5 Violation	0