NPASS drugs

Drug Information

Drug ID:	NPD5482
Drug Name:	ZK-91296
Molecular Formula:	C23H22N2O4
Canonical SMILES:	COCc1c(ncc2c1c1c(cccc1[nH]2)OCc1ccccc1)C(=O)OCC
Standard InCHI:	InChI=1S/C23H22N2O4/c1-3-28-23(26)22-16(14-27-2)20-18(12-24-22)25-17-10-7-11-19(21(17)20)29-13-15-8-5-4-6-9-15/h4-12,25H,3,13-14H2,1-2H3
Standard InCHIKey:	WFPXOWCKXUEKCA-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5482

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	370
0.1-0.2	2162
0.2-0.3	9338
0.3-0.4	4111
0.4-0.5	11280
0.5-0.6	1934
0.6-0.7	1243
0.7-0.8	421
0.8-0.85	25
0.85-0.9	6
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
High Similarity	0.8884	NPC260434
High Similarity	0.8578	NPC148889
High Similarity	0.8554	NPC152620
High Similarity	0.8536	NPC53534
High Similarity	0.8533	NPC122436
High Similarity	0.85	NPC118940
Intermediate Similarity	0.8491	NPC101350
Intermediate Similarity	0.8448	NPC235685
Intermediate Similarity	0.8444	NPC60621
Intermediate Similarity	0.8423	NPC258048

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Drug Structure

NPD5482 OpenBabel08211708292D 30 33 0 0 0 0 0 0 0 0999 V2000 1.4178 -2.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 -1.9895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5483 1.2441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1508 2.1371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9737 0.4533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 4.3993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1787 2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0016 0.5556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 3.9108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3881 3.9101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.9775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 1.5508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -0.4896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6041 1.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6936 -0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6941 2.9329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 1.4664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 2.9326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6940 0.9772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5410 2.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -0.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8467 -1.4667 0.0000 C 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 -0.8474 2.4444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -1.6701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1942 0.2367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -2.1930 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2344 2.4438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0185 2.9446 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 27 1 0 0 0 0 3 28 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 17 1 0 0 0 0 11 19 2 0 0 0 0 12 18 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 25 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003253
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	390.16
ALogP	-0.3415
MLogP	3.33
XLogP	4.592
HDA	5
HBD	1
Rotatable Bonds	10
TPSA	73.44
RO5 Violation	0