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

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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

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