NPASS drugs

Drug Information

Drug ID:	NPD5106
Drug Name:	Eletriptan
Molecular Formula:	C22H26N2O2S
Canonical SMILES:	CN1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)CCS(=O)(=O)c1ccccc1
Standard InCHI:	InChI=1S/C22H26N2O2S/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/t19-/m1/s1
Standard InCHIKey:	PWVXXGRKLHYWKM-LJQANCHMSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD; ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD5106

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

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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

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Drug Structure

NPD5106 OpenBabel08211706322D 28 31 0 0 1 0 0 0 0 0999 V2000 3.7889 -3.7904 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 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 -2.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 -1.4425 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 -0.8660 1.5000 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 4.0000 1.7321 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 2.2011 -2.9814 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 4.4612 -1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 -0.3364 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 4.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5102 -2.0303 0.0000 C 0 0 2 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 4.0000 0.0000 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 5.4781 0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2011 -2.9814 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 6.2213 1.3272 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 28 1 0 0 0 0 25 27 2 0 0 0 0 26 27 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000008
DrugBank	DB00216
ChEMBL	CHEMBL1510
IUPHAR/BPS	40
PharmaGKB	PA134687947
KEGG Drug	D01973
PubChem CID	77993
ChEBI	50922
CAS Number	143322-58-1

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