NPASS drugs

Drug Information

Drug ID:	NPD2310
Drug Name:
Molecular Formula:	C17H12N4O2S
Canonical SMILES:	N#Cc1cccc(c1)S(=O)(=O)Nc1ccc(c2c1[nH]cc2C#N)C
Standard InCHI:	InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3
Standard InCHIKey:	LWGUASZLXHYWIV-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2310

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	839
0.1-0.2	10492
0.2-0.3	13563
0.3-0.4	2939
0.4-0.5	1321
0.5-0.6	1069
0.6-0.7	550
0.7-0.8	117
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	0.7844	NPC279081
Intermediate Similarity	0.7844	NPC230002
Intermediate Similarity	0.7836	NPC321911
Intermediate Similarity	0.7803	NPC325903
Intermediate Similarity	0.7784	NPC215584
Intermediate Similarity	0.7784	NPC44773
Intermediate Similarity	0.7778	NPC179787
Intermediate Similarity	0.7778	NPC469811
Intermediate Similarity	0.7778	NPC201380
Intermediate Similarity	0.7771	NPC286427
Intermediate Similarity	0.7727	NPC206819
Intermediate Similarity	0.7727	NPC56765
Intermediate Similarity	0.7727	NPC41257
Intermediate Similarity	0.7727	NPC318065
Intermediate Similarity	0.7719	NPC63545
Intermediate Similarity	0.767	NPC469897
Intermediate Similarity	0.7665	NPC84911
Intermediate Similarity	0.7633	NPC469768
Intermediate Similarity	0.7633	NPC469784
Intermediate Similarity	0.7633	NPC469780
Intermediate Similarity	0.7633	NPC469761
Intermediate Similarity	0.7633	NPC469783
Intermediate Similarity	0.7633	NPC469779
Intermediate Similarity	0.7633	NPC469767
Intermediate Similarity	0.7616	NPC288838
Intermediate Similarity	0.7605	NPC261195
Intermediate Similarity	0.7605	NPC96102
Intermediate Similarity	0.7605	NPC29886
Intermediate Similarity	0.7598	NPC90723
Intermediate Similarity	0.7588	NPC469766
Intermediate Similarity	0.7586	NPC53947
Intermediate Similarity	0.7574	NPC73767
Intermediate Similarity	0.7574	NPC110126
Intermediate Similarity	0.7572	NPC471957
Intermediate Similarity	0.7571	NPC236711
Intermediate Similarity	0.756	NPC105127
Intermediate Similarity	0.7544	NPC190296
Intermediate Similarity	0.7542	NPC470203
Intermediate Similarity	0.7527	NPC194411
Intermediate Similarity	0.75	NPC317105
Intermediate Similarity	0.7486	NPC470204
Intermediate Similarity	0.7486	NPC122141
Intermediate Similarity	0.7457	NPC314372
Intermediate Similarity	0.7443	NPC470823
Intermediate Similarity	0.7443	NPC216713
Intermediate Similarity	0.7419	NPC68354
Intermediate Similarity	0.7414	NPC143872
Intermediate Similarity	0.7405	NPC37423
Intermediate Similarity	0.7405	NPC275305
Intermediate Similarity	0.7401	NPC200214
Intermediate Similarity	0.7386	NPC24678
Intermediate Similarity	0.7386	NPC105818
Intermediate Similarity	0.7365	NPC82295
Intermediate Similarity	0.7356	NPC159856
Intermediate Similarity	0.7353	NPC150259
Intermediate Similarity	0.7333	NPC135141
Intermediate Similarity	0.7333	NPC92796
Intermediate Similarity	0.7326	NPC115611
Intermediate Similarity	0.7303	NPC469786
Intermediate Similarity	0.7303	NPC73952
Intermediate Similarity	0.7303	NPC469765
Intermediate Similarity	0.7303	NPC259644
Intermediate Similarity	0.7303	NPC469763
Intermediate Similarity	0.7303	NPC25008
Intermediate Similarity	0.7303	NPC469760
Intermediate Similarity	0.7294	NPC325252
Intermediate Similarity	0.7287	NPC215795
Intermediate Similarity	0.7287	NPC176199
Intermediate Similarity	0.7278	NPC216643
Intermediate Similarity	0.7273	NPC477134
Intermediate Similarity	0.7273	NPC280852
Intermediate Similarity	0.7263	NPC212376
Intermediate Similarity	0.7263	NPC80597
Intermediate Similarity	0.7263	NPC70922
Intermediate Similarity	0.7263	NPC75540
Intermediate Similarity	0.7263	NPC211572
Intermediate Similarity	0.7238	NPC474791
Intermediate Similarity	0.7235	NPC198988
Intermediate Similarity	0.7209	NPC169433
Intermediate Similarity	0.7191	NPC33421
Intermediate Similarity	0.7189	NPC63751
Intermediate Similarity	0.7182	NPC469762
Intermediate Similarity	0.7181	NPC474958
Intermediate Similarity	0.7175	NPC470111
Intermediate Similarity	0.7174	NPC274229
Intermediate Similarity	0.716	NPC179365
Intermediate Similarity	0.7158	NPC225018
Intermediate Similarity	0.7158	NPC282231
Intermediate Similarity	0.7151	NPC470233
Intermediate Similarity	0.7151	NPC251722
Intermediate Similarity	0.7151	NPC314102
Intermediate Similarity	0.7143	NPC248454
Intermediate Similarity	0.7135	NPC49954
Intermediate Similarity	0.7135	NPC160105
Intermediate Similarity	0.7135	NPC474561
Intermediate Similarity	0.7127	NPC469785
Intermediate Similarity	0.7127	NPC51054
Intermediate Similarity	0.712	NPC311276
Intermediate Similarity	0.7112	NPC82331
Intermediate Similarity	0.7111	NPC141926
Intermediate Similarity	0.7104	NPC279918
Intermediate Similarity	0.7101	NPC282398
Intermediate Similarity	0.7101	NPC22079
Intermediate Similarity	0.7097	NPC201700
Intermediate Similarity	0.7093	NPC218268
Intermediate Similarity	0.7072	NPC34844
Intermediate Similarity	0.7069	NPC312092
Intermediate Similarity	0.7066	NPC250361
Intermediate Similarity	0.7062	NPC94752
Intermediate Similarity	0.7059	NPC97343
Intermediate Similarity	0.7059	NPC475450
Intermediate Similarity	0.7053	NPC59269
Intermediate Similarity	0.7049	NPC300238
Intermediate Similarity	0.7041	NPC473587
Intermediate Similarity	0.7031	NPC307191
Intermediate Similarity	0.7027	NPC40779
Intermediate Similarity	0.7	NPC475428
Remote Similarity	0.6995	NPC163055
Remote Similarity	0.6984	NPC314603
Remote Similarity	0.6984	NPC477611
Remote Similarity	0.6982	NPC473762
Remote Similarity	0.6979	NPC164228
Remote Similarity	0.6971	NPC88097
Remote Similarity	0.697	NPC315617
Remote Similarity	0.697	NPC316359
Remote Similarity	0.6966	NPC204141
Remote Similarity	0.6966	NPC470440
Remote Similarity	0.6957	NPC221786
Remote Similarity	0.6957	NPC475990
Remote Similarity	0.6957	NPC474880
Remote Similarity	0.6954	NPC125746
Remote Similarity	0.6954	NPC95783
Remote Similarity	0.6952	NPC54988
Remote Similarity	0.6952	NPC49217
Remote Similarity	0.6947	NPC471579
Remote Similarity	0.6947	NPC293216
Remote Similarity	0.6946	NPC469308
Remote Similarity	0.6943	NPC191415
Remote Similarity	0.694	NPC184476
Remote Similarity	0.6935	NPC194640
Remote Similarity	0.6935	NPC162799
Remote Similarity	0.6932	NPC2949
Remote Similarity	0.6932	NPC59084
Remote Similarity	0.6932	NPC284635
Remote Similarity	0.6931	NPC470498
Remote Similarity	0.6927	NPC213468
Remote Similarity	0.6927	NPC11126
Remote Similarity	0.6923	NPC15102
Remote Similarity	0.6923	NPC99939
Remote Similarity	0.6923	NPC147810
Remote Similarity	0.6923	NPC308931
Remote Similarity	0.6919	NPC473930
Remote Similarity	0.6919	NPC131718
Remote Similarity	0.6908	NPC66699
Remote Similarity	0.6906	NPC40070
Remote Similarity	0.6906	NPC148592
Remote Similarity	0.6898	NPC280864
Remote Similarity	0.6898	NPC17751
Remote Similarity	0.6893	NPC63157
Remote Similarity	0.6893	NPC473868
Remote Similarity	0.6891	NPC16659
Remote Similarity	0.6885	NPC476219
Remote Similarity	0.6885	NPC476297
Remote Similarity	0.6884	NPC316018
Remote Similarity	0.6884	NPC314058
Remote Similarity	0.6878	NPC91895
Remote Similarity	0.6875	NPC240088
Remote Similarity	0.6875	NPC473380
Remote Similarity	0.6875	NPC151939
Remote Similarity	0.6875	NPC284775
Remote Similarity	0.6872	NPC284678
Remote Similarity	0.6872	NPC228835
Remote Similarity	0.6872	NPC285731
Remote Similarity	0.6869	NPC231536
Remote Similarity	0.6865	NPC230869
Remote Similarity	0.686	NPC175916
Remote Similarity	0.6845	NPC478184
Remote Similarity	0.6845	NPC478182
Remote Similarity	0.6839	NPC265710
Remote Similarity	0.6833	NPC316069
Remote Similarity	0.6828	NPC229173
Remote Similarity	0.6826	NPC41174
Remote Similarity	0.6821	NPC102755
Remote Similarity	0.6821	NPC48938
Remote Similarity	0.6816	NPC294693
Remote Similarity	0.6811	NPC316910
Remote Similarity	0.681	NPC124636
Remote Similarity	0.6808	NPC173344
Remote Similarity	0.6806	NPC313791
Remote Similarity	0.6804	NPC300688
Remote Similarity	0.6804	NPC314919
Remote Similarity	0.6802	NPC62749
Remote Similarity	0.68	NPC324149
Remote Similarity	0.6798	NPC265576
Remote Similarity	0.6796	NPC21605
Remote Similarity	0.6793	NPC38736
Remote Similarity	0.6789	NPC280548
Remote Similarity	0.6786	NPC108011
Remote Similarity	0.6777	NPC75726
Remote Similarity	0.6777	NPC193370

Drug Structure

NPD2310 OpenBabel08211702172D 26 28 0 0 0 0 0 0 0 0999 V2000 3.0000 -3.4641 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 -0.0000 3.0000 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 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7213 -2.1933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0827 -0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 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 3.9781 -1.5241 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 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4644 -2.8624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1691 -0.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 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 2.9612 0.8553 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 12 1 0 0 0 0 4 14 2 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 18 3 0 0 0 0 9 13 1 0 0 0 0 9 19 3 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 16 2 0 0 0 0 13 16 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 20 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 23 24 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002615
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	196970
ChEBI
CAS Number

Drug Properties

Molecular Weight	336.07
ALogP	-0.6455
MLogP	2.56
XLogP	2.064
HDA	6
HBD	2
Rotatable Bonds	4
TPSA	117.92
RO5 Violation	0