NPASS drugs

Drug Information

Drug ID:	NPD3586
Drug Name:	Naxifylline
Molecular Formula:	C19H25N3O3
Canonical SMILES:	CCCN1C(=O)C(CCC)C(=O)c2c1[nH]c(n2)[C@H]1C[C@H]2C[C@@H]1[C@H]1[C@@H]2O1
Standard InCHI:	InChI=1S/C19H25N3O3/c1-3-5-10-14(23)13-18(22(6-4-2)19(10)24)21-17(20-13)12-8-9-7-11(12)16-15(9)25-16/h9-12,15-16H,3-8H2,1-2H3,(H,20,21)/t9-,10?,11+,12+,15-,16+/m1/s1
Standard InCHIKey:	NJYNSYQBNSDGIQ-RDDCQWBRSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3586

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	241
0.1-0.2	2793
0.2-0.3	21826
0.3-0.4	4347
0.4-0.5	1582
0.5-0.6	94
0.6-0.7	7
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	0.6139	NPC477118
Remote Similarity	0.6111	NPC167285
Remote Similarity	0.6108	NPC477120
Remote Similarity	0.608	NPC477119
Remote Similarity	0.6022	NPC76544
Remote Similarity	0.6022	NPC226184
Remote Similarity	0.6011	NPC321052
Remote Similarity	0.5947	NPC60537
Remote Similarity	0.5843	NPC25465
Remote Similarity	0.5733	NPC238945
Remote Similarity	0.5698	NPC158847
Remote Similarity	0.5665	NPC252603
Remote Similarity	0.566	NPC313504

Drug Structure

NPD3586 OpenBabel08211703112D 26 30 0 0 1 0 0 0 0 0999 V2000 2.5485 0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 2.6668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 1.8008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9559 0.9347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2812 1.3096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 1.7141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 2.1186 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8495 1.4714 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.6934 0.5006 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9928 0.9051 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8495 1.4714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 1.8096 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7424 0.8096 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3589 0.9809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 0.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 1.7745 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 0.1873 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 0.0000 2.9427 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6990 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 1.3096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -0.7456 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 5 1 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 22 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 7 1 1 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 7 1 1 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 6 0 0 0 13 14 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 23 2 0 0 0 0 15 16 1 0 0 0 0 15 25 1 1 0 0 0 16 25 1 1 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 21 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB06471
ChEMBL	CHEMBL2107805
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number	166374-49-8

Drug Properties

Molecular Weight	343.19
ALogP	-2.7183
MLogP	2.89
XLogP	1.858
HDA	6
HBD	1
Rotatable Bonds	7
TPSA	78.59
RO5 Violation	0