NPASS drugs

Drug Information

Drug ID:	NPD1483
Drug Name:	tricyclic broad-spectrum metallo-beta-lactamase inhibitors, SmithKline Beecham
Molecular Formula:	C14H9NO6
Canonical SMILES:	Cc1ncc2c(c1)oc1c(c2=O)c(C(=O)O)c(c(c1)O)O
Standard InCHI:	InChI=1S/C14H9NO6/c1-5-2-8-6(4-15-5)12(17)10-9(21-8)3-7(16)13(18)11(10)14(19)20/h2-4,16,18H,1H3,(H,19,20)
Standard InCHIKey:	JQSDDXAUCUZICT-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1483

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	361
0.1-0.2	1936
0.2-0.3	7017
0.3-0.4	5482
0.4-0.5	5373
0.5-0.6	8347
0.6-0.7	2120
0.7-0.8	248
0.8-0.85	3
0.85-0.9	2
0.9-0.95	0
0.95-1	1

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	0.9861	NPC107123
High Similarity	0.8783	NPC134637
High Similarity	0.8559	NPC119134
Intermediate Similarity	0.817	NPC15406
Intermediate Similarity	0.8133	NPC469439
Intermediate Similarity	0.8122	NPC246381
Intermediate Similarity	0.7967	NPC77878
Intermediate Similarity	0.7967	NPC183537
Intermediate Similarity	0.7965	NPC473822
Intermediate Similarity	0.7895	NPC471978

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Drug Structure

NPD1483 OpenBabel08211700232D 24 26 0 0 0 0 0 0 0 0999 V2000 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -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 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 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 -5.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 5 1 0 0 0 0 2 8 2 0 0 0 0 3 7 2 0 0 0 0 3 9 1 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 16 22 1 0 0 0 0 18 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001617
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	287.04
ALogP	-1.1388
MLogP	2.23
XLogP	1.327
HDA	4
HBD	3
Rotatable Bonds	5
TPSA	116.95
RO5 Violation	0