NPASS drugs

Drug Information

Drug ID:	NPD2133
Drug Name:	diaziquone
Molecular Formula:	C16H20N4O6
Canonical SMILES:	CCOC(=NC1=C(N2CC2)C(=O)C(=C(C1=O)N1CC1)N=C(OCC)O)O
Standard InCHI:	InChI=1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)
Standard InCHIKey:	WVYXNIXAMZOZFK-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2133

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	34
0.1-0.2	5539
0.2-0.3	19902
0.3-0.4	5167
0.4-0.5	244
0.5-0.6	4
0.6-0.7	0
0.7-0.8	0
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

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.5632	NPC281154

Drug Structure

NPD2133 OpenBabel08211701392D 28 30 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 0.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 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 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 3.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 15 17 2 3 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 3 0 0 0 16 24 1 0 0 0 0 16 26 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012227
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	364.14
ALogP	0.3374
MLogP	2.12
XLogP	1.37
HDA	10
HBD	2
Rotatable Bonds	12
TPSA	123.8
RO5 Violation	0