NPASS drugs

Drug Information

Drug ID:	NPD241
Drug Name:	OGT-719
Molecular Formula:	C10H13FN2O7
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)n1cc(F)c(nc1=O)O
Standard InCHI:	InChI=1S/C10H13FN2O7/c11-3-1-13(10(19)12-8(3)18)9-7(17)6(16)5(15)4(2-14)20-9/h1,4-7,9,14-17H,2H2,(H,12,18,19)/t4-,5+,6+,7-,9-/m1/s1
Standard InCHIKey:	YHWGRVDTEORPPJ-WENHOLORSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD241

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	57
0.1-0.2	3253
0.2-0.3	20928
0.3-0.4	5765
0.4-0.5	728
0.5-0.6	113
0.6-0.7	22
0.7-0.8	17
0.8-0.85	7
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	0.8488	NPC43246
Intermediate Similarity	0.8488	NPC89051
Intermediate Similarity	0.8391	NPC163352
Intermediate Similarity	0.8391	NPC210456
Intermediate Similarity	0.814	NPC106780
Intermediate Similarity	0.8046	NPC112842
Intermediate Similarity	0.8046	NPC71339
Intermediate Similarity	0.7849	NPC36985
Intermediate Similarity	0.7849	NPC17892
Intermediate Similarity	0.7802	NPC315063
Intermediate Similarity	0.7766	NPC283698
Intermediate Similarity	0.7766	NPC73765
Intermediate Similarity	0.7766	NPC317639
Intermediate Similarity	0.7723	NPC155087
Intermediate Similarity	0.7723	NPC149843
Intermediate Similarity	0.7647	NPC329077
Intermediate Similarity	0.7609	NPC171116
Intermediate Similarity	0.7527	NPC324390
Intermediate Similarity	0.7447	NPC320249
Intermediate Similarity	0.7447	NPC322594
Intermediate Similarity	0.7447	NPC327344
Intermediate Similarity	0.7292	NPC318166
Intermediate Similarity	0.7292	NPC324516
Intermediate Similarity	0.7184	NPC329277
Remote Similarity	0.6966	NPC325902
Remote Similarity	0.6842	NPC190334
Remote Similarity	0.6842	NPC62927
Remote Similarity	0.6771	NPC328806
Remote Similarity	0.6724	NPC284651
Remote Similarity	0.6634	NPC90240
Remote Similarity	0.6526	NPC229249
Remote Similarity	0.6525	NPC315058
Remote Similarity	0.6517	NPC315806
Remote Similarity	0.6489	NPC319753
Remote Similarity	0.6458	NPC325723
Remote Similarity	0.6373	NPC226769
Remote Similarity	0.6373	NPC280946
Remote Similarity	0.6373	NPC6166
Remote Similarity	0.6364	NPC313962
Remote Similarity	0.6356	NPC325750
Remote Similarity	0.6339	NPC478024
Remote Similarity	0.6311	NPC120887
Remote Similarity	0.625	NPC328779
Remote Similarity	0.6132	NPC328914
Remote Similarity	0.604	NPC109188
Remote Similarity	0.6034	NPC313813
Remote Similarity	0.5962	NPC329384
Remote Similarity	0.5824	NPC327753
Remote Similarity	0.5824	NPC223174
Remote Similarity	0.5824	NPC327486
Remote Similarity	0.5778	NPC126664
Remote Similarity	0.5778	NPC34291
Remote Similarity	0.5765	NPC170172
Remote Similarity	0.5729	NPC314772
Remote Similarity	0.5729	NPC314968
Remote Similarity	0.5682	NPC471419
Remote Similarity	0.5682	NPC163134
Remote Similarity	0.567	NPC316807
Remote Similarity	0.5657	NPC242077
Remote Similarity	0.5625	NPC314398
Remote Similarity	0.5625	NPC314413
Remote Similarity	0.5625	NPC239705
Remote Similarity	0.5604	NPC316445

Drug Structure

NPD241 OpenBabel08201723122D 25 26 0 0 1 0 0 0 0 0999 V2000 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 4.3301 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 2 1 6 0 0 0 4 5 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 6 0 0 0 6 7 1 0 0 0 0 6 16 1 6 0 0 0 7 9 1 0 0 0 0 7 17 1 1 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 6 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 19 2 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000521
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	292.07
ALogP	-3.0407
MLogP	1.46
XLogP	-1.909
HDA	9
HBD	5
Rotatable Bonds	8
TPSA	143.05
RO5 Violation	0