NPASS drugs

Drug Information

Drug ID:	NPD3912
Drug Name:	FK-973
Molecular Formula:	C20H21N3O9
Canonical SMILES:	O=Cc1cc(OC(=O)C)c2c(c1)N1C[C@H]3[C@@H]([C@]([C@H]2COC(=N)O)(O1)OC(=O)C)N3C(=O)C
Standard InCHI:	InChI=1S/C20H21N3O9/c1-9(25)23-15-6-22-14-4-12(7-24)5-16(30-10(2)26)17(14)13(8-29-19(21)28)20(32-22,18(15)23)31-11(3)27/h4-5,7,13,15,18H,6,8H2,1-3H3,(H2,21,28)/t13-,15-,18-,20-,23?/m0/s1
Standard InCHIKey:	FBXPCVIKIBWXAE-ZJZHAWLTSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3912

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	274
0.1-0.2	1369
0.2-0.3	5479
0.3-0.4	7497
0.4-0.5	8691
0.5-0.6	6896
0.6-0.7	659
0.7-0.8	25
0.8-0.85	0
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

Show entries

Search:

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.7441	NPC473004
Intermediate Similarity	0.729	NPC230313
Intermediate Similarity	0.7264	NPC473008
Intermediate Similarity	0.7252	NPC477160
Intermediate Similarity	0.7183	NPC474059
Intermediate Similarity	0.7182	NPC207971
Intermediate Similarity	0.7162	NPC478075
Intermediate Similarity	0.715	NPC28510
Intermediate Similarity	0.7149	NPC268077
Intermediate Similarity	0.7117	NPC477161

Showing 1 to 10 of 200 entries

Previous1 2 3 4 5…20Next

Drug Structure

NPD3912 OpenBabel08211704332D 34 37 0 0 1 0 0 0 0 0999 V2000 -2.9720 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 2.2973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5473 2.2137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 -0.4603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 0.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 -0.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -0.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 2.2985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5121 0.0007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 2.7573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 2.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 -0.0009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 1.3791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5924 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7964 -0.4596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3891 1.3785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 0.9191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 0.4601 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3778 4.1471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2870 4.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7960 -0.4598 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 0.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 -1.3803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 0.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1863 3.6767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 3.3662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 4.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7057 2.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 2.2979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.8387 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 3.6231 5.1398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 5.7219 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 2 0 0 0 0 4 14 1 0 0 0 0 5 12 1 0 0 0 0 5 16 2 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 24 2 0 0 0 0 8 13 1 0 0 0 0 8 29 1 0 0 0 0 9 23 1 0 0 0 0 9 25 2 0 0 0 0 10 26 2 0 0 0 0 10 30 1 0 0 0 0 11 27 2 0 0 0 0 11 31 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 1 0 0 0 14 17 2 0 0 0 0 14 22 1 0 0 0 0 15 6 1 6 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 18 20 1 6 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 31 1 1 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 32 1 0 0 0 0 28 34 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013718
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	447.13
ALogP	-1.0151
MLogP	2.34
XLogP	1.023
HDA	9
HBD	2
Rotatable Bonds	13
TPSA	155.53
RO5 Violation	0