NPASS drugs

Drug Information

Drug ID:	NPD279
Drug Name:
Molecular Formula:	C10H14N2O5
Canonical SMILES:	OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1ccc(cc1=O)N
Standard InCHI:	InChI=1S/C10H14N2O5/c11-5-1-2-12(7(14)3-5)10-9(16)8(15)6(4-13)17-10/h1-3,6,8-10,13,15-16H,4,11H2/t6-,8-,9+,10-/m1/s1
Standard InCHIKey:	OGADSZTVCUXSOK-SFKDOBOXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD279

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	60
0.1-0.2	1248
0.2-0.3	21734
0.3-0.4	6756
0.4-0.5	893
0.5-0.6	162
0.6-0.7	32
0.7-0.8	5
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
Intermediate Similarity	0.7263	NPC43246
Intermediate Similarity	0.7263	NPC89051
Intermediate Similarity	0.7041	NPC315063
Intermediate Similarity	0.701	NPC62927
Intermediate Similarity	0.701	NPC190334
Remote Similarity	0.6947	NPC106780
Remote Similarity	0.6837	NPC210456
Remote Similarity	0.6837	NPC163352
Remote Similarity	0.6765	NPC36985
Remote Similarity	0.6765	NPC17892
Remote Similarity	0.6701	NPC229249
Remote Similarity	0.6699	NPC73765
Remote Similarity	0.6699	NPC283698
Remote Similarity	0.6667	NPC329077
Remote Similarity	0.66	NPC328806
Remote Similarity	0.6538	NPC280946
Remote Similarity	0.6538	NPC6166
Remote Similarity	0.6538	NPC226769
Remote Similarity	0.6531	NPC112842
Remote Similarity	0.6531	NPC71339
Remote Similarity	0.6476	NPC90240
Remote Similarity	0.6476	NPC120887
Remote Similarity	0.6471	NPC324390
Remote Similarity	0.6415	NPC328779
Remote Similarity	0.6408	NPC320249
Remote Similarity	0.6408	NPC322594
Remote Similarity	0.6373	NPC171116
Remote Similarity	0.6296	NPC328914
Remote Similarity	0.6226	NPC317639
Remote Similarity	0.6179	NPC36254
Remote Similarity	0.617	NPC315806
Remote Similarity	0.6132	NPC329384
Remote Similarity	0.6106	NPC329277
Remote Similarity	0.6095	NPC327344
Remote Similarity	0.6082	NPC325902
Remote Similarity	0.6	NPC149843
Remote Similarity	0.6	NPC155087
Remote Similarity	0.5981	NPC324516
Remote Similarity	0.5981	NPC318166
Remote Similarity	0.598	NPC475975
Remote Similarity	0.5748	NPC315058
Remote Similarity	0.5743	NPC209232
Remote Similarity	0.5714	NPC470782
Remote Similarity	0.5714	NPC325750
Remote Similarity	0.5686	NPC319753
Remote Similarity	0.5673	NPC325723
Remote Similarity	0.567	NPC126186
Remote Similarity	0.5667	NPC478024
Remote Similarity	0.5636	NPC313265
Remote Similarity	0.5615	NPC313962

Drug Structure

NPD279 OpenBabel08201723122D 22 23 0 0 1 0 0 0 0 0999 V2000 -2.7026 -1.4945 0.0000 C 0 0 0 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 -1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 1.1215 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 0.9781 0.2079 0.0000 C 0 0 2 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 1.4781 -0.6581 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 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 -3.5686 -2.9945 0.0000 N 0 0 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 2.3794 1.2260 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -2.9945 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 1.0169 -2.3794 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 -3.5686 -3.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 0.4170 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 1.9680 -2.6884 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 6 4 1 6 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 15 1 1 0 0 0 9 10 1 0 0 0 0 9 16 1 6 0 0 0 10 12 1 6 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 13 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003628
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	7088272
ChEBI
CAS Number

Drug Properties

Molecular Weight	242.09
ALogP	-3.066
MLogP	1.79
XLogP	-1.847
HDA	7
HBD	4
Rotatable Bonds	6
TPSA	116.25
RO5 Violation	0