NPASS drugs

Drug Information

Drug ID:	NPD1927
Drug Name:	MEN-10880
Molecular Formula:	C16H14N4OS
Canonical SMILES:	CCn1c2c3ncccc3oc2c(=S)n(c2c1nccc2)C
Standard InCHI:	InChI=1S/C16H14N4OS/c1-3-20-13-12-11(7-5-8-17-12)21-14(13)16(22)19(2)10-6-4-9-18-15(10)20/h4-9H,3H2,1-2H3
Standard InCHIKey:	SSUWZXRTDXAIQO-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1927

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	657
0.1-0.2	8768
0.2-0.3	5206
0.3-0.4	11967
0.4-0.5	2416
0.5-0.6	1553
0.6-0.7	313
0.7-0.8	10
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	0.7194	NPC53534
Intermediate Similarity	0.719	NPC196718
Intermediate Similarity	0.7165	NPC258048
Intermediate Similarity	0.7137	NPC50511
Intermediate Similarity	0.7119	NPC102593
Intermediate Similarity	0.7078	NPC260434
Intermediate Similarity	0.7071	NPC216612
Intermediate Similarity	0.7042	NPC122436
Intermediate Similarity	0.7027	NPC152620
Intermediate Similarity	0.7004	NPC235685
Remote Similarity	0.6996	NPC134079
Remote Similarity	0.6988	NPC148889
Remote Similarity	0.6976	NPC101350
Remote Similarity	0.697	NPC472259
Remote Similarity	0.6968	NPC20249
Remote Similarity	0.6938	NPC74619
Remote Similarity	0.6917	NPC161801
Remote Similarity	0.688	NPC287208
Remote Similarity	0.6852	NPC476518
Remote Similarity	0.6833	NPC266551
Remote Similarity	0.6833	NPC219963
Remote Similarity	0.6833	NPC161887
Remote Similarity	0.6831	NPC322482
Remote Similarity	0.682	NPC121658
Remote Similarity	0.682	NPC14651
Remote Similarity	0.6815	NPC329631
Remote Similarity	0.6815	NPC141053
Remote Similarity	0.6789	NPC111624
Remote Similarity	0.6787	NPC182222
Remote Similarity	0.6769	NPC63109
Remote Similarity	0.6758	NPC63971
Remote Similarity	0.6758	NPC91868
Remote Similarity	0.6754	NPC226202
Remote Similarity	0.6739	NPC267928
Remote Similarity	0.6706	NPC30540
Remote Similarity	0.6681	NPC206251
Remote Similarity	0.6681	NPC74382
Remote Similarity	0.6667	NPC165964
Remote Similarity	0.6653	NPC471762
Remote Similarity	0.6653	NPC146418
Remote Similarity	0.6652	NPC224327
Remote Similarity	0.6652	NPC19872
Remote Similarity	0.6613	NPC478078
Remote Similarity	0.6613	NPC257851
Remote Similarity	0.6613	NPC157931
Remote Similarity	0.6611	NPC123839
Remote Similarity	0.6609	NPC187558
Remote Similarity	0.6602	NPC316756
Remote Similarity	0.6601	NPC240384
Remote Similarity	0.6597	NPC266249
Remote Similarity	0.6586	NPC66777
Remote Similarity	0.6586	NPC314954
Remote Similarity	0.6569	NPC174672
Remote Similarity	0.6556	NPC118940
Remote Similarity	0.6546	NPC74575
Remote Similarity	0.6538	NPC26543
Remote Similarity	0.6537	NPC84853
Remote Similarity	0.6535	NPC472061
Remote Similarity	0.6529	NPC476287
Remote Similarity	0.6508	NPC49547
Remote Similarity	0.6504	NPC323969
Remote Similarity	0.65	NPC174758
Remote Similarity	0.648	NPC187145
Remote Similarity	0.6478	NPC60621
Remote Similarity	0.6473	NPC470020
Remote Similarity	0.6468	NPC123395
Remote Similarity	0.6468	NPC81535
Remote Similarity	0.6461	NPC236668
Remote Similarity	0.6458	NPC82548
Remote Similarity	0.6456	NPC57398
Remote Similarity	0.6449	NPC27041
Remote Similarity	0.6447	NPC77101
Remote Similarity	0.6446	NPC242923
Remote Similarity	0.6443	NPC207686
Remote Similarity	0.644	NPC470018
Remote Similarity	0.6434	NPC171393
Remote Similarity	0.6434	NPC72905
Remote Similarity	0.6434	NPC295452
Remote Similarity	0.6434	NPC237740
Remote Similarity	0.6434	NPC146976
Remote Similarity	0.6429	NPC245816
Remote Similarity	0.6429	NPC476138
Remote Similarity	0.6426	NPC196449
Remote Similarity	0.6426	NPC314222
Remote Similarity	0.6422	NPC25899
Remote Similarity	0.6417	NPC243850
Remote Similarity	0.6414	NPC186351
Remote Similarity	0.6409	NPC75179
Remote Similarity	0.6398	NPC103361
Remote Similarity	0.639	NPC116555
Remote Similarity	0.6383	NPC106824
Remote Similarity	0.6378	NPC469554
Remote Similarity	0.6377	NPC472435
Remote Similarity	0.6375	NPC472064
Remote Similarity	0.6371	NPC124300
Remote Similarity	0.6368	NPC135950
Remote Similarity	0.6364	NPC185782
Remote Similarity	0.6364	NPC472289
Remote Similarity	0.636	NPC229893
Remote Similarity	0.6356	NPC314270
Remote Similarity	0.6356	NPC131885
Remote Similarity	0.6352	NPC264176
Remote Similarity	0.6352	NPC26679
Remote Similarity	0.6346	NPC291609
Remote Similarity	0.6346	NPC142385
Remote Similarity	0.6342	NPC470022
Remote Similarity	0.6341	NPC274982
Remote Similarity	0.6339	NPC160666
Remote Similarity	0.6337	NPC269367
Remote Similarity	0.6337	NPC123976
Remote Similarity	0.6337	NPC167860
Remote Similarity	0.6335	NPC315411
Remote Similarity	0.6333	NPC132539
Remote Similarity	0.6333	NPC327592
Remote Similarity	0.6332	NPC119134
Remote Similarity	0.6332	NPC46895
Remote Similarity	0.6331	NPC288987
Remote Similarity	0.6331	NPC168209
Remote Similarity	0.6329	NPC284338
Remote Similarity	0.6326	NPC137353
Remote Similarity	0.6324	NPC246381
Remote Similarity	0.6322	NPC472434
Remote Similarity	0.6318	NPC472062
Remote Similarity	0.6318	NPC472063
Remote Similarity	0.6318	NPC472069
Remote Similarity	0.6318	NPC48192
Remote Similarity	0.6316	NPC118776
Remote Similarity	0.6314	NPC101543
Remote Similarity	0.6312	NPC270515
Remote Similarity	0.6307	NPC317373
Remote Similarity	0.6307	NPC472065
Remote Similarity	0.6306	NPC472436
Remote Similarity	0.6303	NPC121772
Remote Similarity	0.6298	NPC310618
Remote Similarity	0.6296	NPC472070
Remote Similarity	0.6296	NPC328928
Remote Similarity	0.6293	NPC477586
Remote Similarity	0.6293	NPC477585
Remote Similarity	0.6293	NPC477590
Remote Similarity	0.6293	NPC477588
Remote Similarity	0.629	NPC315061
Remote Similarity	0.6286	NPC472098
Remote Similarity	0.6284	NPC316224
Remote Similarity	0.6281	NPC193238
Remote Similarity	0.6278	NPC1527
Remote Similarity	0.6277	NPC118084
Remote Similarity	0.6276	NPC232727
Remote Similarity	0.6275	NPC62995
Remote Similarity	0.6275	NPC21461
Remote Similarity	0.6272	NPC61011
Remote Similarity	0.6272	NPC73994
Remote Similarity	0.6266	NPC469489
Remote Similarity	0.6265	NPC313804
Remote Similarity	0.6265	NPC308906
Remote Similarity	0.6265	NPC315804
Remote Similarity	0.626	NPC208522
Remote Similarity	0.6255	NPC198673
Remote Similarity	0.6255	NPC210434
Remote Similarity	0.6255	NPC243633
Remote Similarity	0.6255	NPC175150
Remote Similarity	0.625	NPC267811
Remote Similarity	0.625	NPC143977
Remote Similarity	0.6245	NPC103687
Remote Similarity	0.6245	NPC132631
Remote Similarity	0.624	NPC54066
Remote Similarity	0.624	NPC472287
Remote Similarity	0.624	NPC477549
Remote Similarity	0.624	NPC472099
Remote Similarity	0.624	NPC472286
Remote Similarity	0.624	NPC470017
Remote Similarity	0.6235	NPC116622
Remote Similarity	0.6235	NPC16066
Remote Similarity	0.6235	NPC477979
Remote Similarity	0.6234	NPC121327
Remote Similarity	0.6234	NPC176538
Remote Similarity	0.6226	NPC472066
Remote Similarity	0.6226	NPC172222
Remote Similarity	0.6226	NPC472067
Remote Similarity	0.6226	NPC472031
Remote Similarity	0.6224	NPC475774
Remote Similarity	0.622	NPC318299
Remote Similarity	0.6218	NPC168911
Remote Similarity	0.6218	NPC474916
Remote Similarity	0.6216	NPC15801
Remote Similarity	0.6211	NPC286195
Remote Similarity	0.621	NPC8022
Remote Similarity	0.621	NPC148183
Remote Similarity	0.621	NPC152768
Remote Similarity	0.621	NPC470799
Remote Similarity	0.62	NPC298436
Remote Similarity	0.62	NPC193267
Remote Similarity	0.62	NPC213530
Remote Similarity	0.6196	NPC194740
Remote Similarity	0.6194	NPC303374
Remote Similarity	0.6194	NPC317752
Remote Similarity	0.619	NPC285923
Remote Similarity	0.6189	NPC9729
Remote Similarity	0.6184	NPC83774
Remote Similarity	0.6183	NPC295898
Remote Similarity	0.6174	NPC178858

Drug Structure

NPD1927 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 2.4363 -1.1854 0.0000 O 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 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 21 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 21 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 22 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000076
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	310.09
ALogP	0.5784
MLogP	2.56
XLogP	3.029
HDA	4
HBD	0
Rotatable Bonds	3
TPSA	77.49
RO5 Violation	0