NPASS drugs

Drug Information

Drug ID:	NPD1928
Drug Name:	MEN-10979
Molecular Formula:	C16H14N4S2
Canonical SMILES:	CCn1c2c3ncccc3sc2c(=S)n(c2c1nccc2)C
Standard InCHI:	InChI=1S/C16H14N4S2/c1-3-20-13-12-11(7-5-8-17-12)22-14(13)16(21)19(2)10-6-4-9-18-15(10)20/h4-9H,3H2,1-2H3
Standard InCHIKey:	YRSMQXBXGMENSN-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1928

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	2154
0.1-0.2	15218
0.2-0.3	9170
0.3-0.4	1888
0.4-0.5	1590
0.5-0.6	759
0.6-0.7	109
0.7-0.8	2
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	0.7174	NPC317054
Intermediate Similarity	0.7157	NPC469308
Remote Similarity	0.68	NPC320863
Remote Similarity	0.676	NPC40070
Remote Similarity	0.6754	NPC164228
Remote Similarity	0.674	NPC476297
Remote Similarity	0.6739	NPC470203
Remote Similarity	0.6726	NPC287895
Remote Similarity	0.6685	NPC470204
Remote Similarity	0.6648	NPC476219
Remote Similarity	0.6647	NPC273714
Remote Similarity	0.6566	NPC134079
Remote Similarity	0.6561	NPC91895
Remote Similarity	0.6559	NPC253687
Remote Similarity	0.6557	NPC120070
Remote Similarity	0.6555	NPC147810
Remote Similarity	0.6505	NPC122141
Remote Similarity	0.6471	NPC225018
Remote Similarity	0.6464	NPC470111
Remote Similarity	0.6464	NPC201380
Remote Similarity	0.6464	NPC179787
Remote Similarity	0.6449	NPC173344
Remote Similarity	0.6442	NPC84268
Remote Similarity	0.6429	NPC321911
Remote Similarity	0.6419	NPC149014
Remote Similarity	0.6412	NPC135488
Remote Similarity	0.6409	NPC63545
Remote Similarity	0.6374	NPC469811
Remote Similarity	0.6359	NPC470233
Remote Similarity	0.6359	NPC77022
Remote Similarity	0.6353	NPC69277
Remote Similarity	0.634	NPC280852
Remote Similarity	0.633	NPC216221
Remote Similarity	0.6328	NPC314102
Remote Similarity	0.6328	NPC251722
Remote Similarity	0.6324	NPC161108
Remote Similarity	0.6324	NPC325903
Remote Similarity	0.631	NPC265605
Remote Similarity	0.631	NPC182570
Remote Similarity	0.631	NPC48564
Remote Similarity	0.6301	NPC476131
Remote Similarity	0.63	NPC74382
Remote Similarity	0.63	NPC206251
Remote Similarity	0.6294	NPC307191
Remote Similarity	0.6294	NPC476322
Remote Similarity	0.6289	NPC471579
Remote Similarity	0.6277	NPC477591
Remote Similarity	0.6271	NPC216159
Remote Similarity	0.6269	NPC472289
Remote Similarity	0.6269	NPC224327
Remote Similarity	0.6264	NPC69914
Remote Similarity	0.6264	NPC86288
Remote Similarity	0.6263	NPC317105
Remote Similarity	0.6263	NPC478182
Remote Similarity	0.625	NPC231655
Remote Similarity	0.6237	NPC314557
Remote Similarity	0.6235	NPC46358
Remote Similarity	0.6231	NPC108011
Remote Similarity	0.6223	NPC236711
Remote Similarity	0.6221	NPC151779
Remote Similarity	0.622	NPC473901
Remote Similarity	0.6217	NPC39092
Remote Similarity	0.62	NPC49051
Remote Similarity	0.6198	NPC56233
Remote Similarity	0.6196	NPC114209
Remote Similarity	0.619	NPC293487
Remote Similarity	0.6188	NPC88121
Remote Similarity	0.6183	NPC470823
Remote Similarity	0.6178	NPC478184
Remote Similarity	0.6175	NPC285731
Remote Similarity	0.6173	NPC315715
Remote Similarity	0.6154	NPC20144
Remote Similarity	0.615	NPC66699
Remote Similarity	0.6146	NPC195507
Remote Similarity	0.6146	NPC2165
Remote Similarity	0.6145	NPC150259
Remote Similarity	0.6141	NPC143872
Remote Similarity	0.6136	NPC471322
Remote Similarity	0.6122	NPC297034
Remote Similarity	0.6114	NPC478183
Remote Similarity	0.6105	NPC300238
Remote Similarity	0.6103	NPC175916
Remote Similarity	0.6103	NPC82331
Remote Similarity	0.61	NPC471609
Remote Similarity	0.6087	NPC204141
Remote Similarity	0.6084	NPC143156
Remote Similarity	0.6082	NPC56856
Remote Similarity	0.608	NPC16659
Remote Similarity	0.6078	NPC231536
Remote Similarity	0.6077	NPC110126
Remote Similarity	0.6075	NPC116555
Remote Similarity	0.6073	NPC25899
Remote Similarity	0.6069	NPC166424
Remote Similarity	0.6069	NPC146373
Remote Similarity	0.6069	NPC245244
Remote Similarity	0.6065	NPC124636
Remote Similarity	0.6064	NPC138842
Remote Similarity	0.6045	NPC101165
Remote Similarity	0.6044	NPC115611
Remote Similarity	0.6042	NPC478185
Remote Similarity	0.6037	NPC193370
Remote Similarity	0.6034	NPC476140
Remote Similarity	0.6031	NPC49217
Remote Similarity	0.603	NPC265710
Remote Similarity	0.6022	NPC21605
Remote Similarity	0.6012	NPC27740
Remote Similarity	0.6011	NPC63157
Remote Similarity	0.6011	NPC473868
Remote Similarity	0.6011	NPC216713
Remote Similarity	0.601	NPC474958
Remote Similarity	0.6	NPC11863
Remote Similarity	0.5989	NPC316811
Remote Similarity	0.5989	NPC315348
Remote Similarity	0.5989	NPC32002
Remote Similarity	0.5989	NPC73767
Remote Similarity	0.598	NPC473380
Remote Similarity	0.598	NPC240088
Remote Similarity	0.5979	NPC274229
Remote Similarity	0.5976	NPC240136
Remote Similarity	0.5976	NPC297486
Remote Similarity	0.5976	NPC471402
Remote Similarity	0.5969	NPC469897
Remote Similarity	0.5969	NPC32534
Remote Similarity	0.5968	NPC288838
Remote Similarity	0.5967	NPC84911
Remote Similarity	0.5967	NPC105127
Remote Similarity	0.5963	NPC471603
Remote Similarity	0.5959	NPC48192
Remote Similarity	0.5957	NPC53947
Remote Similarity	0.5957	NPC148592
Remote Similarity	0.5956	NPC469768
Remote Similarity	0.5956	NPC469784
Remote Similarity	0.5956	NPC469783
Remote Similarity	0.5956	NPC469779
Remote Similarity	0.5956	NPC469780
Remote Similarity	0.5956	NPC469767
Remote Similarity	0.5956	NPC469761
Remote Similarity	0.5944	NPC198988
Remote Similarity	0.5943	NPC75999
Remote Similarity	0.5941	NPC91958
Remote Similarity	0.5936	NPC471957
Remote Similarity	0.5934	NPC169433
Remote Similarity	0.5924	NPC469766
Remote Similarity	0.5915	NPC182507
Remote Similarity	0.5912	NPC96102
Remote Similarity	0.5912	NPC261195
Remote Similarity	0.5912	NPC29886
Remote Similarity	0.5907	NPC44773
Remote Similarity	0.5907	NPC215584
Remote Similarity	0.5902	NPC88097
Remote Similarity	0.5899	NPC282398
Remote Similarity	0.5896	NPC329825
Remote Similarity	0.5895	NPC200214
Remote Similarity	0.5892	NPC42483
Remote Similarity	0.5888	NPC476518
Remote Similarity	0.5888	NPC97343
Remote Similarity	0.5888	NPC143325
Remote Similarity	0.5879	NPC125746
Remote Similarity	0.5875	NPC83987
Remote Similarity	0.5874	NPC103119
Remote Similarity	0.5874	NPC255909
Remote Similarity	0.5871	NPC12649
Remote Similarity	0.5867	NPC253987
Remote Similarity	0.5866	NPC82295
Remote Similarity	0.5866	NPC256893
Remote Similarity	0.5862	NPC290094
Remote Similarity	0.586	NPC214827
Remote Similarity	0.586	NPC314930
Remote Similarity	0.5859	NPC121658
Remote Similarity	0.5859	NPC14651
Remote Similarity	0.5856	NPC267811
Remote Similarity	0.5855	NPC56765
Remote Similarity	0.5848	NPC143603
Remote Similarity	0.5843	NPC27802
Remote Similarity	0.5841	NPC40455
Remote Similarity	0.5833	NPC107160
Remote Similarity	0.5833	NPC476464
Remote Similarity	0.5829	NPC111624
Remote Similarity	0.5825	NPC229173
Remote Similarity	0.5824	NPC325252
Remote Similarity	0.5821	NPC248454
Remote Similarity	0.582	NPC282531
Remote Similarity	0.5819	NPC471311
Remote Similarity	0.5819	NPC471313
Remote Similarity	0.5815	NPC104483
Remote Similarity	0.5815	NPC19170
Remote Similarity	0.5811	NPC470732
Remote Similarity	0.5806	NPC190296
Remote Similarity	0.5803	NPC216643
Remote Similarity	0.5803	NPC129721
Remote Similarity	0.5792	NPC65408
Remote Similarity	0.5784	NPC284635
Remote Similarity	0.5784	NPC59084
Remote Similarity	0.5784	NPC279081
Remote Similarity	0.578	NPC475024
Remote Similarity	0.5779	NPC201634
Remote Similarity	0.5773	NPC221786
Remote Similarity	0.5773	NPC475990
Remote Similarity	0.5773	NPC474880
Remote Similarity	0.5765	NPC90723

Drug Structure

NPD1928 OpenBabel08211701392D 22 25 0 0 0 0 0 0 0 0999 V2000 -1.0724 -3.5503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 0.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 -3.2271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 -0.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 -3.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -0.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 -2.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -4.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4642 -1.6980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7628 -0.6466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 -2.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 -2.6635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -1.9944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 -1.0808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 -1.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -0.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 -3.6635 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5836 -2.1718 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 -2.2460 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 0.6069 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 -1.1854 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 17 2 0 0 0 0 9 18 2 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 21 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004572
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	326.07
ALogP	1.3231
MLogP	2.56
XLogP	3.357
HDA	4
HBD	0
Rotatable Bonds	3
TPSA	92.59
RO5 Violation	0