NPASS drugs

Drug Information

Drug ID:	NPD2261
Drug Name:	Tetraxetan
Molecular Formula:	C16H28N4O8
Canonical SMILES:	OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O
Standard InCHI:	InChI=1S/C16H28N4O8/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)
Standard InCHIKey:	WDLRUFUQRNWCPK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2261

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	537
0.1-0.2	22684
0.2-0.3	6409
0.3-0.4	916
0.4-0.5	310
0.5-0.6	30
0.6-0.7	4
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	0.6829	NPC59650
Remote Similarity	0.6818	NPC216443
Remote Similarity	0.6078	NPC195448
Remote Similarity	0.6	NPC134570
Remote Similarity	0.587	NPC1591
Remote Similarity	0.5833	NPC274550
Remote Similarity	0.5833	NPC177191
Remote Similarity	0.5745	NPC69179
Remote Similarity	0.5686	NPC198301

Drug Structure

NPD2261 OpenBabel08211701392D 32 32 0 0 0 0 0 0 0 0999 V2000 3.2321 1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -0.5000 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 -0.5000 1.8660 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 3.4392 3.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4392 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 3.4392 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 3.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4483 4.4051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 -0.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 2.7321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.7321 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 4.6639 2.2144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1122 3.8874 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2144 -1.9319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 -2.3801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 4.6639 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1554 5.1122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 0.5176 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 -1.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 3.6286 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 -3.3461 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8966 6.0781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 -0.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 17 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 27 2 0 0 0 0 16 28 1 0 0 0 0 22 29 1 0 0 0 0 24 30 1 0 0 0 0 26 31 1 0 0 0 0 28 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008318
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	404.19
ALogP	-1.6208
MLogP	1.9
XLogP	-3.06
HDA	12
HBD	4
Rotatable Bonds	12
TPSA	162.16
RO5 Violation	1