NPASS drugs

Drug Information

Drug ID:	NPD1128
Drug Name:	Xanthinol
Molecular Formula:	C13H21N5O4
Canonical SMILES:	OCCN(CC(Cn1cnc2c1c(=O)n(C)c(=O)n2C)O)C
Standard InCHI:	"InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3"
Standard InCHIKey:	DSFGXPJYDCSWTA-UHFFFAOYSA-N
Max Developmental Stage:	Phase 4
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1128

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	186184
0.1-0.2	25424
0.2-0.3	109
0.3-0.4	10
0.4-0.5	9
0.5-0.6	0
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: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Remote Similarity	0.6727	NPC500381
Remote Similarity	0.6727	NPC602153
Remote Similarity	0.6182	NPC109322
Remote Similarity	0.6182	NPC602664

Drug Structure

NPD1128 OpenBabel08201723592D 24 25 0 0 1 0 0 0 0 0999 V2000 5.9266 1.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 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 5.5665 3.5780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 4.3212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 2.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9921 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 1.4680 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 2.6270 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 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 2.6831 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2063 5.2722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 0.7248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1845 5.4801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 -0.2262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 5 19 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 8 14 2 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 21 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09092
ChEMBL	CHEMBL1624126
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI	94314
CAS Number	2530-97-4

Drug Properties

Molecular Weight	311.16
ALogP	-1.3425
MLogP	1.9
XLogP	-2.153
HDA	9
HBD	2
Rotatable Bonds	11
TPSA	102.14
RO5 Violation	0