NPASS drugs

Drug Information

Drug ID:	NPD2624
Drug Name:	Selodenoson
Molecular Formula:	C17H24N6O4
Canonical SMILES:	CCN=C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NC1CCCC1)O
Standard InCHI:	"InChI=1S/C17H24N6O4/c1-2-18-16(26)13-11(24)12(25)17(27-13)23-8-21-10-14(19-7-20-15(10)23)22-9-5-3-4-6-9/h7-9,11-13,17,24-25H,2-6H2,1H3,(H,18,26)(H,19,20,22)/t11-,12+,13-,17+/m0/s1"
Standard InCHIKey:	GWVQGVCXFNYGFP-PFHKOEEOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2624

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	118844
0.1-0.2	91778
0.2-0.3	478
0.3-0.4	467
0.4-0.5	151
0.5-0.6	17
0.6-0.7	0
0.7-0.8	1
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
Intermediate Similarity	0.7162	NPC195140
Remote Similarity	0.5556	NPC525371
Remote Similarity	0.5526	NPC7092
Remote Similarity	0.5309	NPC552222
Remote Similarity	0.5309	NPC598126
Remote Similarity	0.519	NPC519006
Remote Similarity	0.519	NPC605318
Remote Similarity	0.5185	NPC239737
Remote Similarity	0.5185	NPC165007
Remote Similarity	0.5185	NPC145558
Remote Similarity	0.5185	NPC528862
Remote Similarity	0.5169	NPC565915
Remote Similarity	0.5114	NPC515470
Remote Similarity	0.506	NPC27600
Remote Similarity	0.506	NPC261323
Remote Similarity	0.506	NPC527816
Remote Similarity	0.506	NPC578146
Remote Similarity	0.5056	NPC283520

Drug Structure

NPD2624 OpenBabel08211702172D 31 34 0 0 1 0 0 0 0 0999 V2000 0.2926 -1.0544 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 -1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1748 0.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6748 -0.7501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 0.8591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6967 -0.5422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 -1.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 2.0350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5921 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 1.0827 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3364 1.5827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9945 0.1045 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8601 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6637 -0.6386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 0.9135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3546 -1.5897 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 -0.5477 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 1.9305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 0.9523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1160 1.4894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 2.5772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6418 -0.4307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7261 1.9523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 2.4839 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 3.1650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 0.5204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 9 1 0 0 0 0 7 19 2 0 0 0 0 7 20 1 0 0 0 0 8 21 2 0 0 0 0 8 23 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 24 1 1 0 0 0 12 17 1 0 0 0 0 12 25 1 1 0 0 0 13 16 1 6 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 3 0 0 0 16 26 1 0 0 0 0 17 23 1 6 0 0 0 17 27 1 0 0 0 0 22 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011198
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	0
ChEBI
CAS Number

Drug Properties

Molecular Weight	376.19
ALogP	-2.7631
MLogP	2.23
XLogP	0.628
HDA	10
HBD	4
Rotatable Bonds	9
TPSA	137.91
RO5 Violation	0