NPASS drugs

Drug Information

Drug ID:	NPD3512
Drug Name:
Molecular Formula:	C19H23N3OS
Canonical SMILES:	CC(CN(c1ccccc1CS(=O)c1nc2c([nH]1)cccc2)C)C
Standard InCHI:	InChI=1S/C19H23N3OS/c1-14(2)12-22(3)18-11-7-4-8-15(18)13-24(23)19-20-16-9-5-6-10-17(16)21-19/h4-11,14H,12-13H2,1-3H3,(H,20,21)
Standard InCHIKey:	PSIREIZGKQBEEO-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3512

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	877
0.1-0.2	11113
0.2-0.3	13188
0.3-0.4	2623
0.4-0.5	1556
0.5-0.6	1204
0.6-0.7	309
0.7-0.8	19
0.8-0.85	1
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	0.8182	NPC114209
Intermediate Similarity	0.7801	NPC469308
Intermediate Similarity	0.7683	NPC216159
Intermediate Similarity	0.7611	NPC314557
Intermediate Similarity	0.76	NPC300238
Intermediate Similarity	0.7527	NPC315715
Intermediate Similarity	0.7412	NPC42483
Intermediate Similarity	0.7326	NPC204141
Intermediate Similarity	0.7318	NPC470203
Intermediate Similarity	0.7263	NPC470204
Intermediate Similarity	0.7257	NPC148592
Intermediate Similarity	0.7234	NPC471609
Intermediate Similarity	0.7232	NPC476219
Intermediate Similarity	0.7232	NPC476297
Intermediate Similarity	0.7118	NPC125746
Intermediate Similarity	0.7101	NPC198988
Intermediate Similarity	0.7097	NPC317054
Intermediate Similarity	0.7093	NPC115611
Intermediate Similarity	0.7022	NPC216713
Intermediate Similarity	0.7022	NPC470823
Remote Similarity	0.6994	NPC59084
Remote Similarity	0.6978	NPC122141
Remote Similarity	0.6959	NPC325252
Remote Similarity	0.6954	NPC63157
Remote Similarity	0.6954	NPC473868
Remote Similarity	0.6949	NPC201380
Remote Similarity	0.6949	NPC179787
Remote Similarity	0.6936	NPC88097
Remote Similarity	0.6923	NPC475450
Remote Similarity	0.6923	NPC474791
Remote Similarity	0.691	NPC282531
Remote Similarity	0.691	NPC321911
Remote Similarity	0.6897	NPC284635
Remote Similarity	0.6897	NPC2949
Remote Similarity	0.6893	NPC63545
Remote Similarity	0.6889	NPC200214
Remote Similarity	0.6889	NPC325903
Remote Similarity	0.6864	NPC475428
Remote Similarity	0.6864	NPC22079
Remote Similarity	0.686	NPC218268
Remote Similarity	0.6854	NPC471957
Remote Similarity	0.6854	NPC469811
Remote Similarity	0.6836	NPC470440
Remote Similarity	0.6831	NPC474880
Remote Similarity	0.6831	NPC475990
Remote Similarity	0.6831	NPC221786
Remote Similarity	0.6826	NPC250361
Remote Similarity	0.6823	NPC307191
Remote Similarity	0.6811	NPC247987
Remote Similarity	0.6805	NPC473587
Remote Similarity	0.6804	NPC476341
Remote Similarity	0.6798	NPC143872
Remote Similarity	0.6793	NPC229173
Remote Similarity	0.6788	NPC41174
Remote Similarity	0.6778	NPC53947
Remote Similarity	0.6778	NPC33421
Remote Similarity	0.6776	NPC236711
Remote Similarity	0.6771	NPC16659
Remote Similarity	0.6761	NPC88121
Remote Similarity	0.676	NPC21605
Remote Similarity	0.6746	NPC473762
Remote Similarity	0.6743	NPC73767
Remote Similarity	0.6741	NPC39092
Remote Similarity	0.6725	NPC179365
Remote Similarity	0.6719	NPC265710
Remote Similarity	0.6705	NPC469780
Remote Similarity	0.6705	NPC469784
Remote Similarity	0.6705	NPC469761
Remote Similarity	0.6705	NPC469768
Remote Similarity	0.6705	NPC469783
Remote Similarity	0.6705	NPC469779
Remote Similarity	0.6705	NPC469767
Remote Similarity	0.6702	NPC280852
Remote Similarity	0.6686	NPC473930
Remote Similarity	0.6667	NPC225018
Remote Similarity	0.6667	NPC469766
Remote Similarity	0.6667	NPC473380
Remote Similarity	0.6667	NPC474168
Remote Similarity	0.6667	NPC240088
Remote Similarity	0.6667	NPC248454
Remote Similarity	0.6649	NPC49217
Remote Similarity	0.6648	NPC110126
Remote Similarity	0.6635	NPC116555
Remote Similarity	0.6635	NPC71238
Remote Similarity	0.6631	NPC21174
Remote Similarity	0.6631	NPC271797
Remote Similarity	0.6631	NPC317105
Remote Similarity	0.6629	NPC84911
Remote Similarity	0.6612	NPC232798
Remote Similarity	0.6612	NPC161108
Remote Similarity	0.6611	NPC288838
Remote Similarity	0.6599	NPC17273
Remote Similarity	0.6599	NPC141612
Remote Similarity	0.6599	NPC135601
Remote Similarity	0.6582	NPC108011
Remote Similarity	0.6579	NPC474897
Remote Similarity	0.6579	NPC91895
Remote Similarity	0.6575	NPC470111
Remote Similarity	0.6571	NPC29886
Remote Similarity	0.6571	NPC261195
Remote Similarity	0.6571	NPC96102
Remote Similarity	0.6564	NPC316756
Remote Similarity	0.6559	NPC318065
Remote Similarity	0.6559	NPC206819
Remote Similarity	0.6559	NPC56765
Remote Similarity	0.6557	NPC470233
Remote Similarity	0.6556	NPC314372
Remote Similarity	0.6545	NPC82331
Remote Similarity	0.6542	NPC267811
Remote Similarity	0.654	NPC54981
Remote Similarity	0.6538	NPC37548
Remote Similarity	0.6536	NPC190296
Remote Similarity	0.6534	NPC105127
Remote Similarity	0.6532	NPC82295
Remote Similarity	0.6531	NPC163055
Remote Similarity	0.6528	NPC474958
Remote Similarity	0.6513	NPC164228
Remote Similarity	0.6505	NPC286427
Remote Similarity	0.6505	NPC216643
Remote Similarity	0.6503	NPC105818
Remote Similarity	0.6503	NPC24678
Remote Similarity	0.65	NPC187145
Remote Similarity	0.65	NPC242556
Remote Similarity	0.6497	NPC21429
Remote Similarity	0.6484	NPC477134
Remote Similarity	0.6471	NPC92796
Remote Similarity	0.6471	NPC41257
Remote Similarity	0.6471	NPC135141
Remote Similarity	0.6467	NPC469975
Remote Similarity	0.6461	NPC312092
Remote Similarity	0.6453	NPC294693
Remote Similarity	0.6448	NPC2272
Remote Similarity	0.644	NPC317430
Remote Similarity	0.6433	NPC75999
Remote Similarity	0.6432	NPC469765
Remote Similarity	0.6432	NPC469763
Remote Similarity	0.6432	NPC110602
Remote Similarity	0.6432	NPC259644
Remote Similarity	0.6432	NPC75726
Remote Similarity	0.6432	NPC469760
Remote Similarity	0.6432	NPC471603
Remote Similarity	0.6432	NPC73952
Remote Similarity	0.6432	NPC31385
Remote Similarity	0.6432	NPC25008
Remote Similarity	0.6432	NPC469786
Remote Similarity	0.6425	NPC279081
Remote Similarity	0.6425	NPC472123
Remote Similarity	0.6421	NPC2165
Remote Similarity	0.6421	NPC274229
Remote Similarity	0.6421	NPC195507
Remote Similarity	0.6406	NPC194411
Remote Similarity	0.6402	NPC282247
Remote Similarity	0.6398	NPC38736
Remote Similarity	0.6398	NPC70922
Remote Similarity	0.6398	NPC120070
Remote Similarity	0.6398	NPC80597
Remote Similarity	0.6398	NPC75540
Remote Similarity	0.6398	NPC211572
Remote Similarity	0.6398	NPC470507
Remote Similarity	0.6398	NPC212376
Remote Similarity	0.6374	NPC159856
Remote Similarity	0.6369	NPC104483
Remote Similarity	0.6368	NPC69843
Remote Similarity	0.6368	NPC90723
Remote Similarity	0.6364	NPC285469
Remote Similarity	0.6359	NPC124005
Remote Similarity	0.6359	NPC187951
Remote Similarity	0.6354	NPC20144
Remote Similarity	0.6349	NPC44773
Remote Similarity	0.6349	NPC215584
Remote Similarity	0.634	NPC161861
Remote Similarity	0.6337	NPC476140
Remote Similarity	0.6335	NPC17751
Remote Similarity	0.6335	NPC280864
Remote Similarity	0.6333	NPC230002
Remote Similarity	0.6332	NPC472294
Remote Similarity	0.633	NPC299594
Remote Similarity	0.6321	NPC97343
Remote Similarity	0.6308	NPC37423
Remote Similarity	0.6308	NPC275305
Remote Similarity	0.6308	NPC189812
Remote Similarity	0.6308	NPC329688
Remote Similarity	0.6302	NPC474561
Remote Similarity	0.6302	NPC49954
Remote Similarity	0.6284	NPC285731
Remote Similarity	0.6283	NPC478182
Remote Similarity	0.6283	NPC476118
Remote Similarity	0.6277	NPC469785
Remote Similarity	0.6269	NPC94752
Remote Similarity	0.6269	NPC201700
Remote Similarity	0.6269	NPC63751
Remote Similarity	0.6263	NPC88110
Remote Similarity	0.6257	NPC314102
Remote Similarity	0.6257	NPC251722
Remote Similarity	0.6257	NPC150259
Remote Similarity	0.6256	NPC324091
Remote Similarity	0.6256	NPC231536
Remote Similarity	0.625	NPC478186
Remote Similarity	0.6244	NPC474180
Remote Similarity	0.6244	NPC188821

Drug Structure

NPD3512 OpenBabel08211703112D 25 27 0 0 0 0 0 0 0 0999 V2000 -2.0878 5.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 6.0052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 3.4071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 4.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 5.1391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 2.5411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 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 -3.0878 3.4071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 22 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 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 22 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 21 25 1 0 0 0 0 23 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002899
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	341.16
ALogP	-0.23
MLogP	3
XLogP	3.549
HDA	4
HBD	1
Rotatable Bonds	9
TPSA	68.2
RO5 Violation	0