NPASS drugs

Drug Information

Drug ID:	NPD1015
Drug Name:	Epetirimod Esylate
Molecular Formula:	C13H15N5.C2H6O3S.H2O
Canonical SMILES:	CC(Cn1cnc2c1c1ncccc1[nH]c2=N)C.CCS(=O)(=O)O.O
Standard InCHI:	InChI=1S/C13H15N5.C2H6O3S.H2O/c1-8(2)6-18-7-16-11-12(18)10-9(17-13(11)14)4-3-5-15-10;1-2-6(3,4)5;/h3-5,7-8H,6H2,1-2H3,(H2,14,17);2H2,1H3,(H,3,4,5);1H2
Standard InCHIKey:	WGQREWBBEJMLOV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1015

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	1797
0.1-0.2	12181
0.2-0.3	11922
0.3-0.4	2073
0.4-0.5	1324
0.5-0.6	1142
0.6-0.7	399
0.7-0.8	51
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	0.8424	NPC317054
Intermediate Similarity	0.7963	NPC120070
Intermediate Similarity	0.7939	NPC253687
Intermediate Similarity	0.7879	NPC470204
Intermediate Similarity	0.7831	NPC470203
Intermediate Similarity	0.7806	NPC216159
Intermediate Similarity	0.7744	NPC476219
Intermediate Similarity	0.7665	NPC122141
Intermediate Similarity	0.7654	NPC114209
Intermediate Similarity	0.7605	NPC300238
Intermediate Similarity	0.7546	NPC179787
Intermediate Similarity	0.7546	NPC201380
Intermediate Similarity	0.753	NPC476297
Intermediate Similarity	0.7515	NPC225018
Intermediate Similarity	0.75	NPC321911
Intermediate Similarity	0.7485	NPC63545
Intermediate Similarity	0.7439	NPC469811
Intermediate Similarity	0.7403	NPC472289
Intermediate Similarity	0.734	NPC469308
Intermediate Similarity	0.7305	NPC470233
Intermediate Similarity	0.7301	NPC42483
Intermediate Similarity	0.7289	NPC282531
Intermediate Similarity	0.7273	NPC143872
Intermediate Similarity	0.7267	NPC317105
Intermediate Similarity	0.7263	NPC307191
Intermediate Similarity	0.7262	NPC325903
Intermediate Similarity	0.7246	NPC40070
Intermediate Similarity	0.7239	NPC197068
Intermediate Similarity	0.7235	NPC236711
Intermediate Similarity	0.7232	NPC280852
Intermediate Similarity	0.7229	NPC470111
Intermediate Similarity	0.7212	NPC204141
Intermediate Similarity	0.7202	NPC116555
Intermediate Similarity	0.7182	NPC108011
Intermediate Similarity	0.7181	NPC84268
Intermediate Similarity	0.7117	NPC110126
Intermediate Similarity	0.7097	NPC27740
Intermediate Similarity	0.7079	NPC471579
Intermediate Similarity	0.7073	NPC115611
Intermediate Similarity	0.7069	NPC478184
Intermediate Similarity	0.7062	NPC82331
Intermediate Similarity	0.7051	NPC245244
Intermediate Similarity	0.7051	NPC166424
Intermediate Similarity	0.7051	NPC146373
Intermediate Similarity	0.7013	NPC48564
Intermediate Similarity	0.7013	NPC265605
Intermediate Similarity	0.7013	NPC182570
Intermediate Similarity	0.7012	NPC73767
Intermediate Similarity	0.7	NPC240088
Intermediate Similarity	0.7	NPC267811
Intermediate Similarity	0.7	NPC473380
Intermediate Similarity	0.7	NPC101165
Remote Similarity	0.6994	NPC84911
Remote Similarity	0.6994	NPC105127
Remote Similarity	0.6994	NPC125746
Remote Similarity	0.6994	NPC477591
Remote Similarity	0.6989	NPC49217
Remote Similarity	0.6975	NPC198988
Remote Similarity	0.697	NPC284635
Remote Similarity	0.6961	NPC265710
Remote Similarity	0.6944	NPC474958
Remote Similarity	0.6933	NPC261195
Remote Similarity	0.6933	NPC29886
Remote Similarity	0.6933	NPC96102
Remote Similarity	0.6932	NPC274229
Remote Similarity	0.6923	NPC16659
Remote Similarity	0.6909	NPC88097
Remote Similarity	0.6905	NPC86288
Remote Similarity	0.6897	NPC293487
Remote Similarity	0.6894	NPC471322
Remote Similarity	0.6894	NPC82295
Remote Similarity	0.6893	NPC56233
Remote Similarity	0.6884	NPC471603
Remote Similarity	0.6879	NPC476322
Remote Similarity	0.6875	NPC478182
Remote Similarity	0.6867	NPC469767
Remote Similarity	0.6867	NPC469783
Remote Similarity	0.6867	NPC469768
Remote Similarity	0.6867	NPC469784
Remote Similarity	0.6867	NPC469779
Remote Similarity	0.6867	NPC469780
Remote Similarity	0.6867	NPC469761
Remote Similarity	0.6842	NPC53947
Remote Similarity	0.6831	NPC314281
Remote Similarity	0.6831	NPC40530
Remote Similarity	0.6829	NPC325252
Remote Similarity	0.6826	NPC469766
Remote Similarity	0.6816	NPC97343
Remote Similarity	0.6815	NPC46358
Remote Similarity	0.6809	NPC231536
Remote Similarity	0.6802	NPC469975
Remote Similarity	0.68	NPC56765
Remote Similarity	0.6788	NPC150259
Remote Similarity	0.6786	NPC190296
Remote Similarity	0.6786	NPC20144
Remote Similarity	0.6782	NPC476464
Remote Similarity	0.6778	NPC201634
Remote Similarity	0.6768	NPC296437
Remote Similarity	0.6766	NPC282247
Remote Similarity	0.6766	NPC59084
Remote Similarity	0.6766	NPC279081
Remote Similarity	0.6765	NPC288838
Remote Similarity	0.6757	NPC231655
Remote Similarity	0.6742	NPC280864
Remote Similarity	0.6742	NPC17751
Remote Similarity	0.6728	NPC282398
Remote Similarity	0.6727	NPC470266
Remote Similarity	0.6726	NPC473868
Remote Similarity	0.6726	NPC63157
Remote Similarity	0.6725	NPC21605
Remote Similarity	0.6723	NPC478185
Remote Similarity	0.6722	NPC91895
Remote Similarity	0.6706	NPC314372
Remote Similarity	0.6704	NPC478183
Remote Similarity	0.6699	NPC107160
Remote Similarity	0.6687	NPC314102
Remote Similarity	0.6687	NPC251722
Remote Similarity	0.6685	NPC90723
Remote Similarity	0.6685	NPC247987
Remote Similarity	0.6667	NPC44773
Remote Similarity	0.6667	NPC476521
Remote Similarity	0.6667	NPC229173
Remote Similarity	0.6667	NPC230002
Remote Similarity	0.6667	NPC138842
Remote Similarity	0.6667	NPC215584
Remote Similarity	0.6667	NPC476131
Remote Similarity	0.6648	NPC2165
Remote Similarity	0.6648	NPC195507
Remote Similarity	0.6647	NPC476528
Remote Similarity	0.6647	NPC476433
Remote Similarity	0.663	NPC32534
Remote Similarity	0.6628	NPC471957
Remote Similarity	0.6626	NPC69914
Remote Similarity	0.6613	NPC191415
Remote Similarity	0.6612	NPC297034
Remote Similarity	0.661	NPC206819
Remote Similarity	0.661	NPC221786
Remote Similarity	0.661	NPC475990
Remote Similarity	0.661	NPC318065
Remote Similarity	0.661	NPC474880
Remote Similarity	0.6608	NPC470440
Remote Similarity	0.6608	NPC159856
Remote Similarity	0.6607	NPC476013
Remote Similarity	0.6607	NPC476520
Remote Similarity	0.6607	NPC474986
Remote Similarity	0.6607	NPC476522
Remote Similarity	0.6604	NPC470323
Remote Similarity	0.6584	NPC54981
Remote Similarity	0.6584	NPC75999
Remote Similarity	0.6578	NPC471609
Remote Similarity	0.6573	NPC25899
Remote Similarity	0.6573	NPC267078
Remote Similarity	0.6573	NPC935
Remote Similarity	0.6571	NPC200214
Remote Similarity	0.6568	NPC2949
Remote Similarity	0.6564	NPC265576
Remote Similarity	0.6558	NPC143156
Remote Similarity	0.6557	NPC69843
Remote Similarity	0.6554	NPC216643
Remote Similarity	0.6554	NPC286427
Remote Similarity	0.6552	NPC24678
Remote Similarity	0.6552	NPC105818
Remote Similarity	0.6543	NPC284678
Remote Similarity	0.6542	NPC474357
Remote Similarity	0.6541	NPC329825
Remote Similarity	0.6538	NPC297486
Remote Similarity	0.6538	NPC471402
Remote Similarity	0.6538	NPC240136
Remote Similarity	0.6534	NPC34844
Remote Similarity	0.6528	NPC474180
Remote Similarity	0.6528	NPC188821
Remote Similarity	0.6526	NPC21461
Remote Similarity	0.6524	NPC22079
Remote Similarity	0.6517	NPC41257
Remote Similarity	0.6514	NPC470823
Remote Similarity	0.6509	NPC316811
Remote Similarity	0.6509	NPC32002
Remote Similarity	0.6509	NPC315348
Remote Similarity	0.6505	NPC12649
Remote Similarity	0.6497	NPC91958
Remote Similarity	0.6491	NPC476408
Remote Similarity	0.6489	NPC102755
Remote Similarity	0.6489	NPC48938
Remote Similarity	0.6477	NPC469763
Remote Similarity	0.6477	NPC469765
Remote Similarity	0.6477	NPC73952
Remote Similarity	0.6477	NPC259644
Remote Similarity	0.6477	NPC469760
Remote Similarity	0.6477	NPC25008
Remote Similarity	0.6477	NPC469786
Remote Similarity	0.6477	NPC141926
Remote Similarity	0.6477	NPC232798
Remote Similarity	0.6476	NPC130570
Remote Similarity	0.6467	NPC314557
Remote Similarity	0.6463	NPC475105
Remote Similarity	0.6463	NPC475090
Remote Similarity	0.6463	NPC329896
Remote Similarity	0.6455	NPC467063
Remote Similarity	0.6453	NPC244700
Remote Similarity	0.6452	NPC68938

Drug Structure

NPD1015 OpenBabel08201723592D 30 30 0 0 0 0 0 0 0 0999 V2000 0.5000 -4.2248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8601 -5.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1473 -4.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -4.9680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -2.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -3.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.3715 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5054 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5054 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5054 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5054 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5054 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1394 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0054 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 -2.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.9190 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 18 1 0 0 0 0 7 16 2 0 0 0 0 7 18 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 26 1 0 0 0 0 17 27 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 23 24 2 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	241.13
ALogP	0.1211
MLogP	2.34
XLogP	2.165
HDA	5
HBD	2
Rotatable Bonds	4
TPSA	66.59
RO5 Violation	0