NPASS drugs

Drug Information

Drug ID:	NPD9562
Drug Name:	methylenecyclopropane nucleoside analogs (viral infection), Microbiotix
Molecular Formula:	C9H11IN2O5S
Canonical SMILES:	OC[C@@]1(S)O[C@H](C[C@@H]1O)n1cc(I)c(nc1=O)O
Standard InCHI:	InChI=1S/C9H11IN2O5S/c10-4-2-12(8(16)11-7(4)15)6-1-5(14)9(18,3-13)17-6/h2,5-6,13-14,18H,1,3H2,(H,11,15,16)/t5-,6+,9-/m0/s1
Standard InCHIKey:	IVJNOEOUGMNXHA-MYINAIGISA-N
Max Developmental Stage:	Discovery
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD9562

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	49
0.1-0.2	8489
0.2-0.3	18948
0.3-0.4	2939
0.4-0.5	403
0.5-0.6	22
0.6-0.7	18
0.7-0.8	12
0.8-0.85	6
0.85-0.9	4
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
High Similarity	0.8675	NPC106780
High Similarity	0.8571	NPC71339
High Similarity	0.8571	NPC112842
High Similarity	0.8506	NPC315063
Intermediate Similarity	0.8372	NPC89051
Intermediate Similarity	0.8372	NPC43246
Intermediate Similarity	0.8276	NPC210456
Intermediate Similarity	0.8276	NPC163352
Intermediate Similarity	0.809	NPC171116
Intermediate Similarity	0.8	NPC324390
Intermediate Similarity	0.7912	NPC322594
Intermediate Similarity	0.7912	NPC327344
Intermediate Similarity	0.7912	NPC320249
Intermediate Similarity	0.7742	NPC36985
Intermediate Similarity	0.7742	NPC318166
Intermediate Similarity	0.7742	NPC324516
Intermediate Similarity	0.7742	NPC17892
Intermediate Similarity	0.766	NPC283698
Intermediate Similarity	0.766	NPC317639
Intermediate Similarity	0.766	NPC73765
Intermediate Similarity	0.7529	NPC329077
Intermediate Similarity	0.7442	NPC325902
Remote Similarity	0.6957	NPC229249
Remote Similarity	0.6923	NPC319753
Remote Similarity	0.6923	NPC329277
Remote Similarity	0.6882	NPC325723
Remote Similarity	0.6792	NPC149843
Remote Similarity	0.6792	NPC155087
Remote Similarity	0.6737	NPC190334
Remote Similarity	0.6737	NPC62927
Remote Similarity	0.6667	NPC328806
Remote Similarity	0.6404	NPC315806
Remote Similarity	0.6337	NPC329384
Remote Similarity	0.6275	NPC226769
Remote Similarity	0.6275	NPC280946
Remote Similarity	0.6275	NPC6166
Remote Similarity	0.6214	NPC90240
Remote Similarity	0.6214	NPC120887
Remote Similarity	0.6154	NPC328779
Remote Similarity	0.6038	NPC328914
Remote Similarity	0.5965	NPC478024
Remote Similarity	0.595	NPC284651
Remote Similarity	0.5941	NPC109188
Remote Similarity	0.5902	NPC315058
Remote Similarity	0.5868	NPC325750
Remote Similarity	0.576	NPC313962

Drug Structure

NPD9562 OpenBabel08211713452D 22 23 0 0 1 0 0 0 0 0999 V2000 -0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.1554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 0.7431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6456 -2.5933 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 0.5621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5759 2.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 1.4067 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 1.5827 1.1499 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2007 -0.0257 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 3.3317 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3776 -2.5933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6872 2.1444 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 6 0 0 0 5 14 1 0 0 0 0 6 1 1 1 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 2 0 0 0 0 9 3 1 1 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007424
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	385.94
ALogP	-1.3532
MLogP	1.46
XLogP	0.15
HDA	7
HBD	3
Rotatable Bonds	7
TPSA	141.39
RO5 Violation	0