NPASS drugs

Drug Information

Drug ID:	NPD1061
Drug Name:
Molecular Formula:	C13H17N5O6
Canonical SMILES:	C=CCn1c(=O)n(c2c1c(O)nc(=N)[nH]2)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO
Standard InCHI:	InChI=1S/C13H17N5O6/c1-2-3-17-6-9(15-12(14)16-10(6)22)18(13(17)23)11-8(21)7(20)5(4-19)24-11/h2,5,7-8,11,19-21H,1,3-4H2,(H3,14,15,16,22)/t5-,7-,8-,11-/m1/s1
Standard InCHIKey:	VDCRFBBZFHHYGT-IOSLPCCCSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1061

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	63
0.1-0.2	5604
0.2-0.3	20204
0.3-0.4	4170
0.4-0.5	688
0.5-0.6	111
0.6-0.7	30
0.7-0.8	20
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	0.7835	NPC43246
Intermediate Similarity	0.7835	NPC89051
Intermediate Similarity	0.7576	NPC163352
Intermediate Similarity	0.7576	NPC210456
Intermediate Similarity	0.7526	NPC106780
Intermediate Similarity	0.74	NPC190334
Intermediate Similarity	0.74	NPC62927
Intermediate Similarity	0.7308	NPC17892
Intermediate Similarity	0.7308	NPC36985
Intermediate Similarity	0.7273	NPC71339
Intermediate Similarity	0.7273	NPC112842
Intermediate Similarity	0.7255	NPC315063
Intermediate Similarity	0.7238	NPC283698
Intermediate Similarity	0.7238	NPC73765
Intermediate Similarity	0.7157	NPC328806
Intermediate Similarity	0.71	NPC229249
Intermediate Similarity	0.7087	NPC171116
Intermediate Similarity	0.7083	NPC329077
Intermediate Similarity	0.7054	NPC329277
Intermediate Similarity	0.7019	NPC324390
Remote Similarity	0.6972	NPC328914
Remote Similarity	0.6952	NPC320249
Remote Similarity	0.6952	NPC322594
Remote Similarity	0.6944	NPC328779
Remote Similarity	0.6916	NPC280946
Remote Similarity	0.6916	NPC317639
Remote Similarity	0.6916	NPC226769
Remote Similarity	0.6916	NPC6166
Remote Similarity	0.6852	NPC120887
Remote Similarity	0.6852	NPC90240
Remote Similarity	0.6822	NPC324516
Remote Similarity	0.6822	NPC318166
Remote Similarity	0.6792	NPC327344
Remote Similarity	0.6667	NPC325902
Remote Similarity	0.6667	NPC329384
Remote Similarity	0.6638	NPC149843
Remote Similarity	0.6638	NPC155087
Remote Similarity	0.6598	NPC315806
Remote Similarity	0.6408	NPC242077
Remote Similarity	0.6328	NPC315058
Remote Similarity	0.6226	NPC325723
Remote Similarity	0.6183	NPC313962
Remote Similarity	0.6148	NPC478024
Remote Similarity	0.6095	NPC319753
Remote Similarity	0.6047	NPC325750
Remote Similarity	0.6017	NPC314398
Remote Similarity	0.6017	NPC314413
Remote Similarity	0.6017	NPC239705
Remote Similarity	0.6	NPC313813
Remote Similarity	0.6	NPC319221
Remote Similarity	0.5966	NPC62845
Remote Similarity	0.5966	NPC92874
Remote Similarity	0.5966	NPC322449
Remote Similarity	0.5966	NPC166242
Remote Similarity	0.5966	NPC189854
Remote Similarity	0.5926	NPC324009
Remote Similarity	0.5917	NPC325900
Remote Similarity	0.5917	NPC10897
Remote Similarity	0.5912	NPC61198
Remote Similarity	0.5878	NPC284651
Remote Similarity	0.5839	NPC262926
Remote Similarity	0.5789	NPC216278
Remote Similarity	0.5714	NPC109188
Remote Similarity	0.5683	NPC320818
Remote Similarity	0.5655	NPC232408
Remote Similarity	0.5655	NPC64705
Remote Similarity	0.5652	NPC318142
Remote Similarity	0.5649	NPC245534
Remote Similarity	0.5625	NPC251233
Remote Similarity	0.5625	NPC211820

Drug Structure

NPD1061 OpenBabel08201723592D 30 32 0 0 1 0 0 0 0 0999 V2000 -3.7177 2.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 1.3443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0704 1.5522 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 2.3794 -1.0169 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 2 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 -2.4752 -0.6691 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 -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 -1.6092 -3.1691 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 -2.4752 -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 -3.3412 -0.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 1.7796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -1.1215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -3.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 -2.1691 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 2.4258 2.0435 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 1 2 2 0 0 0 0 2 3 1 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 5 4 1 1 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 20 1 6 0 0 0 8 11 1 0 0 0 0 8 21 1 6 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 16 2 0 0 0 0 10 22 1 0 0 0 0 11 18 1 1 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 23 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB009357
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60737
ChEBI
CAS Number

Drug Properties

Molecular Weight	339.12
ALogP	-2.1067
MLogP	1.68
XLogP	-1.076
HDA	11
HBD	6
Rotatable Bonds	8
TPSA	161.94
RO5 Violation	2