NPASS drugs

Drug Information

Drug ID:	NPD1729
Drug Name:	Tomelukast
Molecular Formula:	C15H20N4O3
Canonical SMILES:	CCCc1c(OCCCc2n[nH]nn2)ccc(c1O)C(=O)C
Standard InCHI:	InChI=1S/C15H20N4O3/c1-3-5-12-13(8-7-11(10(2)20)15(12)21)22-9-4-6-14-16-18-19-17-14/h7-8,21H,3-6,9H2,1-2H3,(H,16,17,18,19)
Standard InCHIKey:	JZRLSWGKMGJUJV-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1729

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	215
0.1-0.2	1199
0.2-0.3	4298
0.3-0.4	8977
0.4-0.5	3746
0.5-0.6	6461
0.6-0.7	4531
0.7-0.8	1461
0.8-0.85	2
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	0.8155	NPC473194
Intermediate Similarity	0.8107	NPC473193
Intermediate Similarity	0.7914	NPC137009
Intermediate Similarity	0.7844	NPC51641
Intermediate Similarity	0.7844	NPC300267
Intermediate Similarity	0.7818	NPC171870
Intermediate Similarity	0.7811	NPC39929
Intermediate Similarity	0.7811	NPC296030
Intermediate Similarity	0.7805	NPC37206
Intermediate Similarity	0.7798	NPC130581

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Drug Structure

NPD1729 OpenBabel08211701082D 24 25 0 0 0 0 0 0 0 0999 V2000 5.6962 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 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 3.9641 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 0.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 0.0388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 1.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 1.5388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 1.0388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 20 2 0 0 0 0 11 15 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 22 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 23 1 0 0 0 0 21 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011941
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	304.15
ALogP	-2.0274
MLogP	2.34
XLogP	3.339
HDA	5
HBD	2
Rotatable Bonds	11
TPSA	100.99
RO5 Violation	0