NPASS drugs

Drug Information

Drug ID:	NPD2642
Drug Name:	Almotriptan
Molecular Formula:	C17H25N3O2S
Canonical SMILES:	CN(CCc1c[nH]c2c1cc(cc2)CS(=O)(=O)N1CCCC1)C
Standard InCHI:	InChI=1S/C17H25N3O2S/c1-19(2)10-7-15-12-18-17-6-5-14(11-16(15)17)13-23(21,22)20-8-3-4-9-20/h5-6,11-12,18H,3-4,7-10,13H2,1-2H3
Standard InCHIKey:	WKEMJKQOLOHJLZ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD2642

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	644
0.1-0.2	8694
0.2-0.3	14416
0.3-0.4	3630
0.4-0.5	1360
0.5-0.6	1129
0.6-0.7	704
0.7-0.8	258
0.8-0.85	41
0.85-0.9	14
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
High Similarity	0.8675	NPC73767
High Similarity	0.8618	NPC469779
High Similarity	0.8618	NPC469780
High Similarity	0.8618	NPC469768
High Similarity	0.8618	NPC469784
High Similarity	0.8618	NPC469761
High Similarity	0.8618	NPC469783
High Similarity	0.8618	NPC469767
High Similarity	0.8562	NPC469766
High Similarity	0.8553	NPC110126
High Similarity	0.8544	NPC200214
High Similarity	0.8543	NPC84911
High Similarity	0.8535	NPC53947
High Similarity	0.8526	NPC471957
Intermediate Similarity	0.8481	NPC470823
Intermediate Similarity	0.8481	NPC216713
Intermediate Similarity	0.8477	NPC29886
Intermediate Similarity	0.8477	NPC261195
Intermediate Similarity	0.8477	NPC96102
Intermediate Similarity	0.8462	NPC288838
Intermediate Similarity	0.8421	NPC105127
Intermediate Similarity	0.8397	NPC314372
Intermediate Similarity	0.8387	NPC190296
Intermediate Similarity	0.8302	NPC105818
Intermediate Similarity	0.8302	NPC24678
Intermediate Similarity	0.8293	NPC90723
Intermediate Similarity	0.8258	NPC279081
Intermediate Similarity	0.8221	NPC92796
Intermediate Similarity	0.8221	NPC318065
Intermediate Similarity	0.8221	NPC135141
Intermediate Similarity	0.8221	NPC56765
Intermediate Similarity	0.8221	NPC206819
Intermediate Similarity	0.8212	NPC82295
Intermediate Similarity	0.8199	NPC469765
Intermediate Similarity	0.8199	NPC25008
Intermediate Similarity	0.8199	NPC469786
Intermediate Similarity	0.8199	NPC259644
Intermediate Similarity	0.8199	NPC469760
Intermediate Similarity	0.8199	NPC469763
Intermediate Similarity	0.8199	NPC73952
Intermediate Similarity	0.8165	NPC159856
Intermediate Similarity	0.816	NPC216643
Intermediate Similarity	0.8148	NPC212376
Intermediate Similarity	0.8148	NPC75540
Intermediate Similarity	0.8148	NPC70922
Intermediate Similarity	0.8148	NPC211572
Intermediate Similarity	0.8148	NPC80597
Intermediate Similarity	0.8141	NPC230002
Intermediate Similarity	0.8061	NPC215584
Intermediate Similarity	0.8061	NPC44773
Intermediate Similarity	0.8049	NPC469762
Intermediate Similarity	0.8049	NPC286427
Intermediate Similarity	0.8012	NPC321911
Intermediate Similarity	0.8	NPC143872
Intermediate Similarity	0.8	NPC41257
Intermediate Similarity	0.7988	NPC469785
Intermediate Similarity	0.7988	NPC194411
Intermediate Similarity	0.7965	NPC248454
Intermediate Similarity	0.7964	NPC311276
Intermediate Similarity	0.795	NPC179787
Intermediate Similarity	0.795	NPC201380
Intermediate Similarity	0.795	NPC469811
Intermediate Similarity	0.7949	NPC150259
Intermediate Similarity	0.7927	NPC34844
Intermediate Similarity	0.7914	NPC470233
Intermediate Similarity	0.7888	NPC63545
Intermediate Similarity	0.787	NPC160105
Intermediate Similarity	0.787	NPC474561
Intermediate Similarity	0.787	NPC49954
Intermediate Similarity	0.7866	NPC141926
Intermediate Similarity	0.7866	NPC325903
Intermediate Similarity	0.7861	NPC68354
Intermediate Similarity	0.7857	NPC179365
Intermediate Similarity	0.7857	NPC475450
Intermediate Similarity	0.7857	NPC40779
Intermediate Similarity	0.7857	NPC317105
Intermediate Similarity	0.7857	NPC194640
Intermediate Similarity	0.7849	NPC275305
Intermediate Similarity	0.7849	NPC37423
Intermediate Similarity	0.7834	NPC251722
Intermediate Similarity	0.7834	NPC314102
Intermediate Similarity	0.7821	NPC198988
Intermediate Similarity	0.7799	NPC2949
Intermediate Similarity	0.7799	NPC59084
Intermediate Similarity	0.7798	NPC282231
Intermediate Similarity	0.7792	NPC22079
Intermediate Similarity	0.7784	NPC163055
Intermediate Similarity	0.7771	NPC325252
Intermediate Similarity	0.7771	NPC16659
Intermediate Similarity	0.7771	NPC218268
Intermediate Similarity	0.7771	NPC164228
Intermediate Similarity	0.7765	NPC49217
Intermediate Similarity	0.7759	NPC59269
Intermediate Similarity	0.775	NPC63157
Intermediate Similarity	0.775	NPC473868
Intermediate Similarity	0.7738	NPC279918
Intermediate Similarity	0.773	NPC21605
Intermediate Similarity	0.7727	NPC473587
Intermediate Similarity	0.7725	NPC236711
Intermediate Similarity	0.7719	NPC63751
Intermediate Similarity	0.7719	NPC201700
Intermediate Similarity	0.7716	NPC285731
Intermediate Similarity	0.7714	NPC215795
Intermediate Similarity	0.7714	NPC176199
Intermediate Similarity	0.7714	NPC265710
Intermediate Similarity	0.7711	NPC38736
Intermediate Similarity	0.7701	NPC280852
Intermediate Similarity	0.7692	NPC470203
Intermediate Similarity	0.7688	NPC314603
Intermediate Similarity	0.7688	NPC477611
Intermediate Similarity	0.7683	NPC124005
Intermediate Similarity	0.7679	NPC474791
Intermediate Similarity	0.7677	NPC475428
Intermediate Similarity	0.767	NPC314919
Intermediate Similarity	0.7662	NPC473762
Intermediate Similarity	0.7657	NPC473380
Intermediate Similarity	0.7657	NPC240088
Intermediate Similarity	0.7654	NPC474707
Intermediate Similarity	0.7636	NPC33421
Intermediate Similarity	0.7633	NPC131718
Intermediate Similarity	0.7633	NPC470204
Intermediate Similarity	0.7625	NPC88097
Intermediate Similarity	0.7616	NPC41174
Intermediate Similarity	0.7611	NPC204565
Intermediate Similarity	0.7611	NPC317030
Intermediate Similarity	0.758	NPC473930
Intermediate Similarity	0.7574	NPC221786
Intermediate Similarity	0.7574	NPC230869
Intermediate Similarity	0.7574	NPC475990
Intermediate Similarity	0.7574	NPC474880
Intermediate Similarity	0.7569	NPC173028
Intermediate Similarity	0.7569	NPC65215
Intermediate Similarity	0.7569	NPC213629
Intermediate Similarity	0.7561	NPC316069
Intermediate Similarity	0.756	NPC51054
Intermediate Similarity	0.7558	NPC54988
Intermediate Similarity	0.7557	NPC145885
Intermediate Similarity	0.7557	NPC14113
Intermediate Similarity	0.7557	NPC84827
Intermediate Similarity	0.7557	NPC284775
Intermediate Similarity	0.7544	NPC149265
Intermediate Similarity	0.7532	NPC250361
Intermediate Similarity	0.7529	NPC470498
Intermediate Similarity	0.7529	NPC122141
Intermediate Similarity	0.7528	NPC233936
Intermediate Similarity	0.7514	NPC213468
Intermediate Similarity	0.7514	NPC11126
Intermediate Similarity	0.7514	NPC17059
Intermediate Similarity	0.75	NPC125746
Intermediate Similarity	0.75	NPC477815
Intermediate Similarity	0.75	NPC470440
Intermediate Similarity	0.7485	NPC16667
Intermediate Similarity	0.7474	NPC75726
Intermediate Similarity	0.7474	NPC31385
Intermediate Similarity	0.7474	NPC110602
Intermediate Similarity	0.747	NPC2272
Intermediate Similarity	0.747	NPC37548
Intermediate Similarity	0.747	NPC187951
Intermediate Similarity	0.7469	NPC115611
Intermediate Similarity	0.7459	NPC294693
Intermediate Similarity	0.7458	NPC151939
Intermediate Similarity	0.7456	NPC184476
Intermediate Similarity	0.7455	NPC129042
Intermediate Similarity	0.7453	NPC169433
Intermediate Similarity	0.7446	NPC316359
Intermediate Similarity	0.7446	NPC315617
Intermediate Similarity	0.7444	NPC228835
Intermediate Similarity	0.7442	NPC102423
Intermediate Similarity	0.7439	NPC242556
Intermediate Similarity	0.7429	NPC82331
Intermediate Similarity	0.7427	NPC229173
Intermediate Similarity	0.7425	NPC40070
Intermediate Similarity	0.7425	NPC148592
Intermediate Similarity	0.7414	NPC78020
Intermediate Similarity	0.7412	NPC469897
Intermediate Similarity	0.741	NPC470111
Intermediate Similarity	0.7405	NPC474177
Intermediate Similarity	0.7403	NPC308931
Intermediate Similarity	0.7403	NPC280290
Intermediate Similarity	0.7403	NPC99939
Intermediate Similarity	0.7403	NPC15102
Intermediate Similarity	0.7401	NPC267885
Intermediate Similarity	0.7401	NPC474958
Intermediate Similarity	0.7399	NPC17751
Intermediate Similarity	0.7399	NPC280864
Intermediate Similarity	0.7394	NPC204141
Intermediate Similarity	0.7386	NPC313791
Intermediate Similarity	0.7377	NPC321708
Intermediate Similarity	0.7374	NPC300688
Intermediate Similarity	0.7366	NPC133366
Intermediate Similarity	0.7363	NPC94752
Intermediate Similarity	0.7351	NPC316018
Intermediate Similarity	0.7351	NPC314058
Intermediate Similarity	0.7345	NPC149155
Intermediate Similarity	0.7345	NPC203468
Intermediate Similarity	0.7345	NPC110500
Intermediate Similarity	0.7342	NPC282398
Intermediate Similarity	0.7338	NPC46358
Intermediate Similarity	0.7337	NPC95783
Intermediate Similarity	0.7326	NPC473320

Drug Structure

NPD2642 OpenBabel08211702172D 24 26 0 0 0 0 0 0 0 0999 V2000 -6.2076 0.0674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3666 -1.2197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5388 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 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7213 -1.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6723 -1.5798 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 -4.0827 -2.9345 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 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9781 -1.9400 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 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -3.3412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4155 -0.9107 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 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 -4.3194 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 20 1 0 0 0 0 9 20 1 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 24 1 0 0 0 0 20 23 1 0 0 0 0 21 23 2 0 0 0 0 22 23 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000218; DAP001345
DrugBank	DB00918
ChEMBL	CHEMBL1505
IUPHAR/BPS	7110
PharmaGKB	PA10246
KEGG Drug
PubChem CID	123606
ChEBI	520985
CAS Number	154323-57-6

Drug Properties

Molecular Weight	335.17
ALogP	-1.4131
MLogP	2.67
XLogP	1.716
HDA	5
HBD	1
Rotatable Bonds	8
TPSA	64.79
RO5 Violation	0