NPASS drugs

Drug Information

Drug ID:	NPD3746
Drug Name:	BE-13793C
Molecular Formula:	C20H11N3O4
Canonical SMILES:	OC1=NC(=O)c2c1c1c3cccc(c3[nH]c1c1c2c2cccc(c2[nH]1)O)O
Standard InCHI:	InChI=1S/C20H11N3O4/c24-9-5-1-3-7-11-13-14(20(27)23-19(13)26)12-8-4-2-6-10(25)16(8)22-18(12)17(11)21-15(7)9/h1-6,21-22,24-25H,(H,23,26,27)
Standard InCHIKey:	FETFZHLVPOJEBR-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3746

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	464
0.1-0.2	2614
0.2-0.3	9878
0.3-0.4	6677
0.4-0.5	8452
0.5-0.6	1808
0.6-0.7	870
0.7-0.8	117
0.8-0.85	7
0.85-0.9	2
0.9-0.95	1
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	0.907	NPC132329
High Similarity	0.8852	NPC31700
High Similarity	0.8834	NPC160898
Intermediate Similarity	0.8296	NPC472844
Intermediate Similarity	0.8211	NPC293151
Intermediate Similarity	0.8148	NPC294375
Intermediate Similarity	0.8131	NPC283117
Intermediate Similarity	0.8112	NPC107836
Intermediate Similarity	0.8111	NPC294620
Intermediate Similarity	0.8072	NPC51388

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Drug Structure

NPD3746 OpenBabel08211704332D 32 37 0 0 0 0 0 0 0 0999 V2000 5.3795 -1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 -3.8461 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5377 -1.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 -3.0598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3793 -2.5124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 -4.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 -1.5393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 -3.1616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -2.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 -4.8361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -1.5389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3266 -2.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 -1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 -1.5386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -2.5120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 -4.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0108 -2.5117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1684 -2.9976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 -0.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 -0.8880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8531 -2.9980 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9660 -3.9485 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 4.5371 -3.9704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 -5.7680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6493 0.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -1.0999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8529 -3.9980 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 -4.7066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4880 -4.1727 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 -5.8749 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 1.6261 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 16 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016815
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	357.07
ALogP	-2.6127
MLogP	2.89
XLogP	2.32
HDA	5
HBD	5
Rotatable Bonds	3
TPSA	121.7
RO5 Violation	0