NPASS drugs

Drug Information

Drug ID:	NPD3882
Drug Name:	chorismate synthase inhibitors (antibacterial), PanTherix
Molecular Formula:	C20H20O6
Canonical SMILES:	CCCCCOc1ccc(c(c1)O)/C=C/1Oc2c(C1=O)ccc(c2O)O
Standard InCHI:	InChI=1S/C20H20O6/c1-2-3-4-9-25-13-6-5-12(16(22)11-13)10-17-18(23)14-7-8-15(21)19(24)20(14)26-17/h5-8,10-11,21-22,24H,2-4,9H2,1H3/b17-10-
Standard InCHIKey:	DHLYGGUMBUHVOV-YVLHZVERSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3882

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	288
0.1-0.2	1226
0.2-0.3	2670
0.3-0.4	6592
0.4-0.5	6280
0.5-0.6	2568
0.6-0.7	3447
0.7-0.8	4379
0.8-0.85	1845
0.85-0.9	1147
0.9-0.95	441
0.95-1	7

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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.9797	NPC304954
High Similarity	0.9735	NPC195832
High Similarity	0.9662	NPC260582
High Similarity	0.9603	NPC265511
High Similarity	0.9545	NPC272722
High Similarity	0.9533	NPC477231
High Similarity	0.9533	NPC257648
High Similarity	0.947	NPC236223
High Similarity	0.947	NPC78326
High Similarity	0.947	NPC270620

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD3882 OpenBabel08211704332D 29 31 0 0 0 0 0 0 0 0999 V2000 2.7026 -4.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -3.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -3.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -1.9400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -0.5055 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -2.8060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 9 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 16 2 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 23 2 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015049
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	356.13
ALogP	-2.733
MLogP	3
XLogP	3.804
HDA	1
HBD	3
Rotatable Bonds	10
TPSA	96.22
RO5 Violation	0