NPASS drugs

Drug Information

Drug ID:	NPD546
Drug Name:
Molecular Formula:	C11H15N5O3
Canonical SMILES:	OC[C@H]1C[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N
Standard InCHI:	"InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1"
Standard InCHIKey:	UGRNVLGKAGREKS-GCXDCGAKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD546

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	182118
0.1-0.2	28868
0.2-0.3	463
0.3-0.4	221
0.4-0.5	61
0.5-0.6	5
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	4

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
High Similarity	1.0	NPC220660
High Similarity	1.0	NPC93365
High Similarity	1.0	NPC309267
High Similarity	1.0	NPC607046
Remote Similarity	0.5965	NPC571097
Remote Similarity	0.5965	NPC608005
Remote Similarity	0.5246	NPC206988
Remote Similarity	0.5167	NPC33996
Remote Similarity	0.5167	NPC601515

Drug Structure

NPD546 OpenBabel08201723202D 24 26 0 0 1 0 0 0 0 0999 V2000 -1.3849 -1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -1.0169 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9781 -0.2079 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 -0.0388 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7213 0.4612 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4752 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 -0.1691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -1.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 0.8090 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 -4.0267 -1.5522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5009 0.3680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6168 1.4557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -0.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 0.8309 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6958 -2.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 -0.2198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 1.8625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 17 1 0 0 0 0 3 13 2 0 0 0 0 3 14 1 0 0 0 0 4 15 2 0 0 0 0 4 16 1 0 0 0 0 5 2 1 6 0 0 0 5 8 1 0 0 0 0 6 1 1 6 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 1 0 0 0 9 19 1 1 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 16 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC008409
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	65269
ChEBI
CAS Number

Drug Properties

Molecular Weight	265.12
ALogP	-2.3077
MLogP	1.79
XLogP	-1.203
HDA	8
HBD	4
Rotatable Bonds	6
TPSA	130.31
RO5 Violation	0