NPASS drugs

Drug Information

Drug ID:	NPD2815
Drug Name:
Molecular Formula:	C18H17N3O4S
Canonical SMILES:	CC(c1ccccc1S(=O)(=O)c1cc(N)c2c(c1N(=O)=O)cccn2)C
Standard InCHI:	InChI=1S/C18H17N3O4S/c1-11(2)12-6-3-4-8-15(12)26(24,25)16-10-14(19)17-13(7-5-9-20-17)18(16)21(22)23/h3-11H,19H2,1-2H3
Standard InCHIKey:	YUVNGBZROXQYQH-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2815

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	855
0.1-0.2	11197
0.2-0.3	13510
0.3-0.4	2608
0.4-0.5	1456
0.5-0.6	1055
0.6-0.7	199
0.7-0.8	9
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	0.8079	NPC66699
Intermediate Similarity	0.7961	NPC124636
Intermediate Similarity	0.7941	NPC175916
Intermediate Similarity	0.7923	NPC193370
Intermediate Similarity	0.7606	NPC173344
Intermediate Similarity	0.7571	NPC147810
Intermediate Similarity	0.757	NPC149014
Intermediate Similarity	0.75	NPC77022
Intermediate Similarity	0.7465	NPC216221
Intermediate Similarity	0.7083	NPC469897
Remote Similarity	0.6995	NPC236711
Remote Similarity	0.6984	NPC470111
Remote Similarity	0.695	NPC297034
Remote Similarity	0.6872	NPC474791
Remote Similarity	0.6774	NPC314102
Remote Similarity	0.6774	NPC251722
Remote Similarity	0.6768	NPC317105
Remote Similarity	0.6753	NPC325903
Remote Similarity	0.6719	NPC201380
Remote Similarity	0.6719	NPC179787
Remote Similarity	0.6684	NPC321911
Remote Similarity	0.6667	NPC63545
Remote Similarity	0.665	NPC164228
Remote Similarity	0.6634	NPC91895
Remote Similarity	0.6633	NPC225018
Remote Similarity	0.6632	NPC469811
Remote Similarity	0.6616	NPC56765
Remote Similarity	0.6599	NPC51054
Remote Similarity	0.6597	NPC320863
Remote Similarity	0.6582	NPC138842
Remote Similarity	0.6564	NPC40070
Remote Similarity	0.6561	NPC169433
Remote Similarity	0.656	NPC469308
Remote Similarity	0.6552	NPC32534
Remote Similarity	0.6528	NPC285731
Remote Similarity	0.6528	NPC272483
Remote Similarity	0.652	NPC201634
Remote Similarity	0.6509	NPC103119
Remote Similarity	0.6505	NPC280852
Remote Similarity	0.65	NPC215584
Remote Similarity	0.65	NPC44773
Remote Similarity	0.6495	NPC272458
Remote Similarity	0.6482	NPC286427
Remote Similarity	0.648	NPC53947
Remote Similarity	0.6468	NPC470203
Remote Similarity	0.645	NPC206819
Remote Similarity	0.645	NPC318065
Remote Similarity	0.645	NPC41257
Remote Similarity	0.6447	NPC470233
Remote Similarity	0.6447	NPC470823
Remote Similarity	0.6447	NPC216713
Remote Similarity	0.6436	NPC478184
Remote Similarity	0.6436	NPC478182
Remote Similarity	0.6432	NPC255909
Remote Similarity	0.6425	NPC474958
Remote Similarity	0.6418	NPC470204
Remote Similarity	0.6418	NPC122141
Remote Similarity	0.6406	NPC469761
Remote Similarity	0.6406	NPC469767
Remote Similarity	0.6406	NPC469779
Remote Similarity	0.6406	NPC469780
Remote Similarity	0.6406	NPC469768
Remote Similarity	0.6406	NPC469784
Remote Similarity	0.6406	NPC469783
Remote Similarity	0.6398	NPC467063
Remote Similarity	0.6382	NPC476219
Remote Similarity	0.6378	NPC471957
Remote Similarity	0.6377	NPC471579
Remote Similarity	0.6373	NPC469766
Remote Similarity	0.6364	NPC282398
Remote Similarity	0.6359	NPC82331
Remote Similarity	0.6355	NPC90723
Remote Similarity	0.6354	NPC110126
Remote Similarity	0.6354	NPC73767
Remote Similarity	0.635	NPC476464
Remote Similarity	0.6339	NPC46358
Remote Similarity	0.6335	NPC105127
Remote Similarity	0.6335	NPC84911
Remote Similarity	0.6332	NPC161108
Remote Similarity	0.6332	NPC200214
Remote Similarity	0.6327	NPC288838
Remote Similarity	0.6321	NPC108011
Remote Similarity	0.6321	NPC115611
Remote Similarity	0.6321	NPC284635
Remote Similarity	0.6318	NPC216643
Remote Similarity	0.6318	NPC316910
Remote Similarity	0.6316	NPC248454
Remote Similarity	0.6311	NPC194411
Remote Similarity	0.631	NPC475105
Remote Similarity	0.631	NPC475090
Remote Similarity	0.631	NPC329896
Remote Similarity	0.63	NPC476297
Remote Similarity	0.6287	NPC293487
Remote Similarity	0.6283	NPC261195
Remote Similarity	0.6283	NPC29886
Remote Similarity	0.6283	NPC96102
Remote Similarity	0.6276	NPC86288
Remote Similarity	0.6276	NPC314372
Remote Similarity	0.6257	NPC89490
Remote Similarity	0.6256	NPC190296
Remote Similarity	0.625	NPC150259
Remote Similarity	0.6244	NPC274229
Remote Similarity	0.6238	NPC68354
Remote Similarity	0.6237	NPC59084
Remote Similarity	0.6231	NPC148592
Remote Similarity	0.6231	NPC105818
Remote Similarity	0.6231	NPC33421
Remote Similarity	0.6231	NPC24678
Remote Similarity	0.623	NPC198988
Remote Similarity	0.6222	NPC475288
Remote Similarity	0.622	NPC275305
Remote Similarity	0.622	NPC37423
Remote Similarity	0.6214	NPC478183
Remote Similarity	0.6207	NPC92796
Remote Similarity	0.6207	NPC135141
Remote Similarity	0.6207	NPC477591
Remote Similarity	0.6205	NPC63157
Remote Similarity	0.6205	NPC473868
Remote Similarity	0.6205	NPC88121
Remote Similarity	0.6201	NPC110602
Remote Similarity	0.6201	NPC75726
Remote Similarity	0.6201	NPC31385
Remote Similarity	0.6198	NPC325252
Remote Similarity	0.6197	NPC163055
Remote Similarity	0.6193	NPC469525
Remote Similarity	0.6193	NPC216550
Remote Similarity	0.6186	NPC88097
Remote Similarity	0.6184	NPC63751
Remote Similarity	0.6182	NPC128244
Remote Similarity	0.6175	NPC231536
Remote Similarity	0.6173	NPC20144
Remote Similarity	0.6169	NPC469765
Remote Similarity	0.6169	NPC469763
Remote Similarity	0.6169	NPC469760
Remote Similarity	0.6169	NPC469786
Remote Similarity	0.6169	NPC25008
Remote Similarity	0.6169	NPC73952
Remote Similarity	0.6169	NPC259644
Remote Similarity	0.6162	NPC290094
Remote Similarity	0.6154	NPC279081
Remote Similarity	0.6154	NPC97343
Remote Similarity	0.6154	NPC167710
Remote Similarity	0.615	NPC233936
Remote Similarity	0.6146	NPC478185
Remote Similarity	0.6143	NPC317054
Remote Similarity	0.6139	NPC70922
Remote Similarity	0.6139	NPC75540
Remote Similarity	0.6139	NPC212376
Remote Similarity	0.6139	NPC80597
Remote Similarity	0.6139	NPC211572
Remote Similarity	0.6135	NPC160105
Remote Similarity	0.6135	NPC474561
Remote Similarity	0.6135	NPC56233
Remote Similarity	0.6135	NPC49954
Remote Similarity	0.6132	NPC176199
Remote Similarity	0.6132	NPC215795
Remote Similarity	0.6131	NPC21605
Remote Similarity	0.6127	NPC221786
Remote Similarity	0.6127	NPC6436
Remote Similarity	0.6127	NPC474880
Remote Similarity	0.6127	NPC475990
Remote Similarity	0.6111	NPC159856
Remote Similarity	0.6103	NPC316811
Remote Similarity	0.6103	NPC315348
Remote Similarity	0.6103	NPC32002
Remote Similarity	0.6098	NPC229173
Remote Similarity	0.6091	NPC477977
Remote Similarity	0.6085	NPC157583
Remote Similarity	0.608	NPC143872
Remote Similarity	0.6078	NPC167635
Remote Similarity	0.6078	NPC193740
Remote Similarity	0.6078	NPC469762
Remote Similarity	0.6075	NPC307191
Remote Similarity	0.6075	NPC191415
Remote Similarity	0.6073	NPC82295
Remote Similarity	0.6071	NPC230002
Remote Similarity	0.6071	NPC2949
Remote Similarity	0.6066	NPC162689
Remote Similarity	0.6066	NPC91958
Remote Similarity	0.6066	NPC54102
Remote Similarity	0.6064	NPC202957
Remote Similarity	0.6064	NPC476140
Remote Similarity	0.6064	NPC169625
Remote Similarity	0.6063	NPC294693
Remote Similarity	0.6056	NPC12649
Remote Similarity	0.6049	NPC24802
Remote Similarity	0.6043	NPC122718
Remote Similarity	0.6039	NPC311276
Remote Similarity	0.6037	NPC94752
Remote Similarity	0.603	NPC470440
Remote Similarity	0.6029	NPC469785
Remote Similarity	0.6029	NPC201700
Remote Similarity	0.6027	NPC95783
Remote Similarity	0.602	NPC104483
Remote Similarity	0.6019	NPC284678
Remote Similarity	0.6019	NPC314603
Remote Similarity	0.6019	NPC477611
Remote Similarity	0.6011	NPC166424
Remote Similarity	0.6011	NPC245244
Remote Similarity	0.6011	NPC146373

Drug Structure

NPD2815 OpenBabel08211702552D 28 30 0 0 0 0 0 0 0 0999 V2000 2.5981 -1.5000 0.0000 C 0 0 0 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 0.0000 -3.0000 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 -4.0000 1.7321 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 -3.0000 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 -4.5000 0.8660 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 1.7321 -1.0000 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 -2.5000 0.8660 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 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 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 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 1.0000 0.0000 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 -4.0000 -1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 12 2 0 0 0 0 7 13 1 0 0 0 0 8 15 2 0 0 0 0 9 20 2 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 26 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 24 26 2 0 0 0 0 25 26 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000090
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9820766
ChEBI
CAS Number

Drug Properties

Molecular Weight	371.09
ALogP	0.0579
MLogP	2.56
XLogP	4.072
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	124.57
RO5 Violation	0