NPASS drugs

Drug Information

Drug ID:	NPD9585
Drug Name:	R-1479
Molecular Formula:	C9H12N6O5
Canonical SMILES:	[N-]=[N+]=N[C@]1(CO)O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=N)nc1O
Standard InCHI:	InChI=1S/C9H12N6O5/c10-4-1-2-15(8(19)12-4)7-5(17)6(18)9(3-16,20-7)13-14-11/h1-2,5-7,16-18H,3H2,(H2,10,12,19)/t5-,6+,7-,9-/m1/s1
Standard InCHIKey:	ODLGMSQBFONGNG-JVZYCSMKSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9585

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	59
0.1-0.2	9712
0.2-0.3	17703
0.3-0.4	2771
0.4-0.5	500
0.5-0.6	101
0.6-0.7	22
0.7-0.8	10
0.8-0.85	1
0.85-0.9	8
0.9-0.95	1
0.95-1	2

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
High Similarity	0.9524	NPC190334
High Similarity	0.9524	NPC62927
High Similarity	0.9167	NPC229249
High Similarity	0.8791	NPC226769
High Similarity	0.8791	NPC280946
High Similarity	0.8791	NPC6166
High Similarity	0.8696	NPC120887
High Similarity	0.8696	NPC90240
High Similarity	0.8617	NPC328914
High Similarity	0.8602	NPC328779
High Similarity	0.8539	NPC328806
Intermediate Similarity	0.828	NPC329384
Intermediate Similarity	0.7717	NPC43246
Intermediate Similarity	0.7717	NPC89051
Intermediate Similarity	0.7474	NPC315063
Intermediate Similarity	0.7391	NPC106780
Intermediate Similarity	0.7356	NPC315806
Intermediate Similarity	0.7273	NPC313813
Intermediate Similarity	0.7172	NPC36985
Intermediate Similarity	0.7172	NPC17892
Intermediate Similarity	0.71	NPC73765
Intermediate Similarity	0.71	NPC283698
Remote Similarity	0.6907	NPC163352
Remote Similarity	0.6907	NPC210456
Remote Similarity	0.6869	NPC324390
Remote Similarity	0.68	NPC320249
Remote Similarity	0.68	NPC322594
Remote Similarity	0.6739	NPC329077
Remote Similarity	0.663	NPC469972
Remote Similarity	0.6613	NPC318142
Remote Similarity	0.6606	NPC329277
Remote Similarity	0.6598	NPC71339
Remote Similarity	0.6598	NPC112842
Remote Similarity	0.6442	NPC317639
Remote Similarity	0.6339	NPC149843
Remote Similarity	0.6339	NPC155087
Remote Similarity	0.6275	NPC171116
Remote Similarity	0.6154	NPC327344
Remote Similarity	0.6146	NPC325902
Remote Similarity	0.6116	NPC245534
Remote Similarity	0.6061	NPC319753
Remote Similarity	0.6048	NPC315058
Remote Similarity	0.6038	NPC318166
Remote Similarity	0.6038	NPC324516
Remote Similarity	0.5982	NPC314413
Remote Similarity	0.5982	NPC314398
Remote Similarity	0.5982	NPC239705
Remote Similarity	0.5929	NPC166242
Remote Similarity	0.5929	NPC322449
Remote Similarity	0.5929	NPC92874
Remote Similarity	0.5929	NPC62845
Remote Similarity	0.5929	NPC189854
Remote Similarity	0.5906	NPC313962
Remote Similarity	0.5877	NPC325900
Remote Similarity	0.5877	NPC10897
Remote Similarity	0.5758	NPC320818
Remote Similarity	0.5743	NPC242077
Remote Similarity	0.5741	NPC216278
Remote Similarity	0.5728	NPC325723
Remote Similarity	0.5725	NPC319221
Remote Similarity	0.5699	NPC316445
Remote Similarity	0.5657	NPC314772
Remote Similarity	0.5657	NPC314968
Remote Similarity	0.5649	NPC324009
Remote Similarity	0.5639	NPC61198
Remote Similarity	0.5635	NPC325750

Drug Structure

NPD9585 OpenBabel08211713452D 25 26 0 0 1 0 0 0 0 0999 V2000 1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8736 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -0.0178 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 0.7957 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 0.3890 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6826 1.7902 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.3794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 -0.7626 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.0055 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 4.4347 -2.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 2.7847 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -2.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 -1.6762 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 6 0 0 0 6 9 1 6 0 0 0 6 18 1 0 0 0 0 7 15 1 1 0 0 0 7 20 1 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 3 1 1 0 0 0 9 13 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 14 2 0 0 0 0 13 14 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 M CHG 2 11 -1 14 1 M END $$$$

External Identifiers

TTD	DIB015989
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	284.09
ALogP	-4.7844
MLogP	1.24
XLogP	-0.588
HDA	10
HBD	5
Rotatable Bonds	7
TPSA	141.96
RO5 Violation	0