NPASS drugs

Drug Information

Drug ID:	NPD223
Drug Name:
Molecular Formula:	C10H12N4O6S
Canonical SMILES:	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(=O)sc2c1[nH]c(=N)nc2O
Standard InCHI:	InChI=1S/C10H12N4O6S/c11-9-12-6-5(7(18)13-9)21-10(19)14(6)8-4(17)3(16)2(1-15)20-8/h2-4,8,15-17H,1H2,(H3,11,12,13,18)/t2-,3-,4-,8-/m1/s1
Standard InCHIKey:	TZYVRXZQAWPIAB-FCLHUMLKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD223

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	140
0.1-0.2	12303
0.2-0.3	15775
0.3-0.4	2200
0.4-0.5	381
0.5-0.6	50
0.6-0.7	30
0.7-0.8	11
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	0.7526	NPC43246
Intermediate Similarity	0.7526	NPC89051
Intermediate Similarity	0.7475	NPC315063
Intermediate Similarity	0.7449	NPC210456
Intermediate Similarity	0.7449	NPC163352
Intermediate Similarity	0.7216	NPC106780
Intermediate Similarity	0.7143	NPC112842
Intermediate Similarity	0.7143	NPC71339
Intermediate Similarity	0.7128	NPC329077
Intermediate Similarity	0.7019	NPC36985
Intermediate Similarity	0.7019	NPC17892
Remote Similarity	0.6952	NPC73765
Remote Similarity	0.6952	NPC317639
Remote Similarity	0.6952	NPC283698
Remote Similarity	0.6931	NPC62927
Remote Similarity	0.6931	NPC190334
Remote Similarity	0.6863	NPC328806
Remote Similarity	0.6796	NPC171116
Remote Similarity	0.6731	NPC324390
Remote Similarity	0.6667	NPC322594
Remote Similarity	0.6667	NPC320249
Remote Similarity	0.6667	NPC327344
Remote Similarity	0.6637	NPC329277
Remote Similarity	0.6634	NPC229249
Remote Similarity	0.6542	NPC318166
Remote Similarity	0.6542	NPC324516
Remote Similarity	0.6531	NPC325902
Remote Similarity	0.6481	NPC280946
Remote Similarity	0.6481	NPC226769
Remote Similarity	0.6481	NPC6166
Remote Similarity	0.6458	NPC315806
Remote Similarity	0.6422	NPC120887
Remote Similarity	0.6422	NPC90240
Remote Similarity	0.6396	NPC328914
Remote Similarity	0.6364	NPC328779
Remote Similarity	0.6239	NPC155087
Remote Similarity	0.6239	NPC149843
Remote Similarity	0.6117	NPC242077
Remote Similarity	0.6117	NPC319753
Remote Similarity	0.6095	NPC325723
Remote Similarity	0.6091	NPC329384
Remote Similarity	0.5897	NPC314413
Remote Similarity	0.5897	NPC314398
Remote Similarity	0.5897	NPC239705
Remote Similarity	0.5847	NPC166242
Remote Similarity	0.5847	NPC322449
Remote Similarity	0.5847	NPC92874
Remote Similarity	0.5847	NPC62845
Remote Similarity	0.5847	NPC189854
Remote Similarity	0.5846	NPC315058
Remote Similarity	0.5814	NPC325750
Remote Similarity	0.5798	NPC325900
Remote Similarity	0.5798	NPC10897
Remote Similarity	0.5778	NPC319221
Remote Similarity	0.5727	NPC109188
Remote Similarity	0.5714	NPC313962
Remote Similarity	0.5704	NPC324009
Remote Similarity	0.5693	NPC61198
Remote Similarity	0.5645	NPC478024
Remote Similarity	0.562	NPC262926

Drug Structure

NPD223 OpenBabel08201723122D 27 29 0 0 1 0 0 0 0 0999 V2000 4.4498 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 1.8259 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9886 0.8478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1226 0.3478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 1.4781 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 -0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 3.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 2.4781 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 5.4279 2.3612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9021 0.4411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0180 -0.6467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 0.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 -0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 1.9305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 4.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 2.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 3.1043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7111 1.0288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -1.0535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8060 1.4781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 1 1 6 0 0 0 2 3 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 1 0 0 0 4 8 1 0 0 0 0 4 17 1 1 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 18 1 0 0 0 0 8 14 1 6 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 23 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000323
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	172984
ChEBI
CAS Number

Drug Properties

Molecular Weight	316.05
ALogP	-1.7239
MLogP	1.35
XLogP	-1.44
HDA	10
HBD	6
Rotatable Bonds	6
TPSA	184
RO5 Violation	1