NPASS drugs

Drug Information

Drug ID:	NPD5105
Drug Name:	Eletriptan Hydrobromide
Molecular Formula:	C22H26N2O2S.BrH
Canonical SMILES:	CN1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)CCS(=O)(=O)c1ccccc1.Br
Standard InCHI:	InChI=1S/C22H26N2O2S.BrH/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20;/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3;1H/t19-;/m1./s1
Standard InCHIKey:	UTINOWOSWSPFLJ-FSRHSHDFSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5105

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	740
0.1-0.2	9144
0.2-0.3	14298
0.3-0.4	3263
0.4-0.5	1490
0.5-0.6	1058
0.6-0.7	678
0.7-0.8	198
0.8-0.85	21
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	0.8303	NPC53947
Intermediate Similarity	0.8253	NPC470823
Intermediate Similarity	0.8253	NPC216713
Intermediate Similarity	0.8232	NPC288838
Intermediate Similarity	0.8225	NPC474791
Intermediate Similarity	0.8192	NPC164228
Intermediate Similarity	0.8095	NPC200214
Intermediate Similarity	0.8086	NPC73767
Intermediate Similarity	0.8072	NPC471957
Intermediate Similarity	0.8037	NPC469768
Intermediate Similarity	0.8037	NPC469761
Intermediate Similarity	0.8037	NPC469767
Intermediate Similarity	0.8037	NPC469779
Intermediate Similarity	0.8037	NPC469784
Intermediate Similarity	0.8037	NPC469783
Intermediate Similarity	0.8037	NPC469780
Intermediate Similarity	0.8012	NPC56765
Intermediate Similarity	0.8012	NPC135141
Intermediate Similarity	0.8012	NPC206819
Intermediate Similarity	0.8012	NPC92796
Intermediate Similarity	0.8012	NPC318065
Intermediate Similarity	0.7988	NPC469766
Intermediate Similarity	0.7975	NPC110126
Intermediate Similarity	0.7963	NPC84911
Intermediate Similarity	0.7953	NPC216643
Intermediate Similarity	0.7901	NPC261195
Intermediate Similarity	0.7901	NPC29886
Intermediate Similarity	0.7901	NPC96102
Intermediate Similarity	0.7877	NPC248454
Intermediate Similarity	0.7874	NPC90723
Intermediate Similarity	0.7861	NPC215584
Intermediate Similarity	0.7861	NPC44773
Intermediate Similarity	0.7853	NPC105127
Intermediate Similarity	0.7844	NPC314372
Intermediate Similarity	0.7831	NPC190296
Intermediate Similarity	0.7803	NPC41257
Intermediate Similarity	0.7797	NPC194411
Intermediate Similarity	0.7765	NPC105818
Intermediate Similarity	0.7765	NPC24678
Intermediate Similarity	0.7746	NPC286427
Intermediate Similarity	0.7711	NPC279081
Intermediate Similarity	0.7706	NPC321911
Intermediate Similarity	0.7705	NPC163055
Intermediate Similarity	0.768	NPC68354
Intermediate Similarity	0.768	NPC59269
Intermediate Similarity	0.7677	NPC110602
Intermediate Similarity	0.7677	NPC75726
Intermediate Similarity	0.7677	NPC31385
Intermediate Similarity	0.7674	NPC325903
Intermediate Similarity	0.7674	NPC469786
Intermediate Similarity	0.7674	NPC25008
Intermediate Similarity	0.7674	NPC469765
Intermediate Similarity	0.7674	NPC469763
Intermediate Similarity	0.7674	NPC259644
Intermediate Similarity	0.7674	NPC469760
Intermediate Similarity	0.7674	NPC73952
Intermediate Similarity	0.767	NPC317105
Intermediate Similarity	0.7667	NPC37423
Intermediate Similarity	0.7667	NPC275305
Intermediate Similarity	0.7661	NPC148592
Intermediate Similarity	0.7654	NPC179365
Intermediate Similarity	0.7654	NPC82295
Intermediate Similarity	0.7654	NPC475450
Intermediate Similarity	0.7647	NPC179787
Intermediate Similarity	0.7647	NPC469811
Intermediate Similarity	0.7647	NPC201380
Intermediate Similarity	0.764	NPC63751
Intermediate Similarity	0.7636	NPC314102
Intermediate Similarity	0.7636	NPC251722
Intermediate Similarity	0.7633	NPC159856
Intermediate Similarity	0.763	NPC212376
Intermediate Similarity	0.763	NPC75540
Intermediate Similarity	0.763	NPC80597
Intermediate Similarity	0.763	NPC211572
Intermediate Similarity	0.763	NPC70922
Intermediate Similarity	0.7624	NPC280852
Intermediate Similarity	0.7616	NPC470233
Intermediate Similarity	0.7605	NPC230002
Intermediate Similarity	0.7588	NPC143872
Intermediate Similarity	0.7588	NPC63545
Intermediate Similarity	0.7584	NPC49954
Intermediate Similarity	0.7584	NPC474561
Intermediate Similarity	0.7571	NPC194640
Intermediate Similarity	0.7543	NPC469762
Intermediate Similarity	0.7541	NPC176199
Intermediate Similarity	0.7541	NPC215795
Intermediate Similarity	0.7531	NPC473587
Intermediate Similarity	0.7514	NPC282231
Intermediate Similarity	0.7514	NPC477611
Intermediate Similarity	0.75	NPC475990
Intermediate Similarity	0.75	NPC272483
Intermediate Similarity	0.75	NPC221786
Intermediate Similarity	0.75	NPC474880
Intermediate Similarity	0.75	NPC314919
Intermediate Similarity	0.7486	NPC469785
Intermediate Similarity	0.7486	NPC160105
Intermediate Similarity	0.7485	NPC475428
Intermediate Similarity	0.7472	NPC311276
Intermediate Similarity	0.7471	NPC161108
Intermediate Similarity	0.747	NPC325252
Intermediate Similarity	0.7469	NPC473762
Intermediate Similarity	0.7458	NPC279918
Intermediate Similarity	0.7457	NPC33421
Intermediate Similarity	0.7456	NPC63157
Intermediate Similarity	0.7456	NPC473868
Intermediate Similarity	0.7444	NPC201700
Intermediate Similarity	0.7443	NPC236711
Intermediate Similarity	0.7442	NPC21605
Intermediate Similarity	0.7429	NPC38736
Intermediate Similarity	0.7429	NPC34844
Intermediate Similarity	0.7425	NPC150259
Intermediate Similarity	0.7416	NPC470203
Intermediate Similarity	0.741	NPC198988
Intermediate Similarity	0.7396	NPC2949
Intermediate Similarity	0.7396	NPC294693
Intermediate Similarity	0.7396	NPC59084
Intermediate Similarity	0.7394	NPC473930
Intermediate Similarity	0.7391	NPC284775
Intermediate Similarity	0.7386	NPC51054
Intermediate Similarity	0.7382	NPC315617
Intermediate Similarity	0.7382	NPC316359
Intermediate Similarity	0.7378	NPC22079
Intermediate Similarity	0.7374	NPC40779
Intermediate Similarity	0.7371	NPC141926
Intermediate Similarity	0.7365	NPC218268
Intermediate Similarity	0.736	NPC229173
Intermediate Similarity	0.736	NPC470204
Intermediate Similarity	0.7347	NPC469308
Intermediate Similarity	0.7346	NPC250361
Intermediate Similarity	0.7345	NPC469897
Intermediate Similarity	0.734	NPC308931
Intermediate Similarity	0.734	NPC15102
Intermediate Similarity	0.734	NPC99939
Intermediate Similarity	0.7337	NPC88097
Intermediate Similarity	0.7326	NPC285731
Intermediate Similarity	0.7322	NPC314603
Intermediate Similarity	0.7316	NPC321708
Intermediate Similarity	0.7312	NPC16659
Intermediate Similarity	0.7302	NPC474707
Intermediate Similarity	0.7302	NPC94752
Intermediate Similarity	0.7299	NPC124005
Intermediate Similarity	0.7293	NPC49217
Intermediate Similarity	0.7293	NPC54988
Intermediate Similarity	0.7292	NPC316018
Intermediate Similarity	0.7292	NPC314058
Intermediate Similarity	0.7278	NPC169433
Intermediate Similarity	0.7263	NPC17059
Intermediate Similarity	0.7263	NPC317030
Intermediate Similarity	0.7263	NPC122141
Intermediate Similarity	0.7263	NPC204565
Intermediate Similarity	0.7258	NPC265710
Intermediate Similarity	0.7258	NPC213468
Intermediate Similarity	0.7258	NPC11126
Intermediate Similarity	0.7257	NPC40070
Intermediate Similarity	0.7243	NPC474958
Intermediate Similarity	0.7225	NPC213629
Intermediate Similarity	0.7225	NPC173028
Intermediate Similarity	0.7225	NPC65215
Intermediate Similarity	0.7222	NPC16667
Intermediate Similarity	0.7214	NPC314957
Intermediate Similarity	0.7214	NPC66699
Intermediate Similarity	0.7213	NPC91895
Intermediate Similarity	0.7204	NPC240088
Intermediate Similarity	0.7204	NPC145885
Intermediate Similarity	0.7204	NPC151939
Intermediate Similarity	0.7204	NPC14113
Intermediate Similarity	0.7204	NPC473380
Intermediate Similarity	0.7204	NPC84827
Intermediate Similarity	0.72	NPC187951
Intermediate Similarity	0.72	NPC37548
Intermediate Similarity	0.7196	NPC228835
Intermediate Similarity	0.7193	NPC115611
Intermediate Similarity	0.7188	NPC95783
Intermediate Similarity	0.7181	NPC233936
Intermediate Similarity	0.7174	NPC470498
Intermediate Similarity	0.7174	NPC82331
Intermediate Similarity	0.7167	NPC131718
Intermediate Similarity	0.7164	NPC175916
Intermediate Similarity	0.715	NPC476460
Intermediate Similarity	0.7143	NPC470111
Intermediate Similarity	0.7135	NPC312092
Intermediate Similarity	0.7128	NPC300688
Intermediate Similarity	0.7126	NPC470440
Intermediate Similarity	0.7126	NPC204141
Intermediate Similarity	0.712	NPC474897
Intermediate Similarity	0.7118	NPC125746
Intermediate Similarity	0.7111	NPC230869
Intermediate Similarity	0.7108	NPC124636
Intermediate Similarity	0.7099	NPC41174
Intermediate Similarity	0.7098	NPC231536
Intermediate Similarity	0.7095	NPC184476
Intermediate Similarity	0.7088	NPC149265
Intermediate Similarity	0.7086	NPC129042
Intermediate Similarity	0.7086	NPC316069
Intermediate Similarity	0.7077	NPC474177
Intermediate Similarity	0.7073	NPC193370
Intermediate Similarity	0.7069	NPC242556
Intermediate Similarity	0.7068	NPC280290
Intermediate Similarity	0.7059	NPC267885
Intermediate Similarity	0.7056	NPC229332

Drug Structure

NPD5105 OpenBabel08211706322D 29 31 0 0 1 0 0 0 0 0999 V2000 5.2889 -7.2904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3921 -5.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 -4.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7011 -6.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9612 -5.2213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 -3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1691 -4.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0102 -5.5303 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9781 -2.8419 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 -6.4814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8528 -1.5889 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.7213 -2.1728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 19 1 0 0 0 0 7 20 2 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 24 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 21 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 18 21 1 0 0 0 0 19 15 1 6 0 0 0 19 24 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 29 1 0 0 0 0 25 27 2 0 0 0 0 26 27 2 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	382.17
ALogP	-1.0153
MLogP	3.33
XLogP	4.607
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	61.55
RO5 Violation	0