NPASS drugs

Drug Information

Drug ID:	NPD9533
Drug Name:	Fialuridine
Molecular Formula:	C9H10FIN2O5
Canonical SMILES:	OC[C@H]1O[C@H]([C@H]([C@@H]1O)F)n1cc(I)c(nc1=O)O
Standard InCHI:	InChI=1S/C9H10FIN2O5/c10-5-6(15)4(2-14)18-8(5)13-1-3(11)7(16)12-9(13)17/h1,4-6,8,14-15H,2H2,(H,12,16,17)/t4-,5+,6-,8-/m1/s1
Standard InCHIKey:	IPVFGAYTKQKGBM-BYPJNBLXSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9533

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	55
0.1-0.2	7912
0.2-0.3	19263
0.3-0.4	3161
0.4-0.5	434
0.5-0.6	21
0.6-0.7	18
0.7-0.8	14
0.8-0.85	7
0.85-0.9	5
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	0.8889	NPC106780
High Similarity	0.878	NPC112842
High Similarity	0.878	NPC71339
High Similarity	0.8571	NPC89051
High Similarity	0.8571	NPC43246
Intermediate Similarity	0.8471	NPC163352
Intermediate Similarity	0.8471	NPC210456
Intermediate Similarity	0.8276	NPC171116
Intermediate Similarity	0.8182	NPC324390
Intermediate Similarity	0.809	NPC327344
Intermediate Similarity	0.809	NPC320249
Intermediate Similarity	0.809	NPC322594
Intermediate Similarity	0.7912	NPC36985
Intermediate Similarity	0.7912	NPC17892
Intermediate Similarity	0.7912	NPC318166
Intermediate Similarity	0.7912	NPC324516
Intermediate Similarity	0.7865	NPC315063
Intermediate Similarity	0.7826	NPC283698
Intermediate Similarity	0.7826	NPC317639
Intermediate Similarity	0.7826	NPC73765
Intermediate Similarity	0.7711	NPC329077
Intermediate Similarity	0.7619	NPC325902
Intermediate Similarity	0.7111	NPC229249
Intermediate Similarity	0.7079	NPC319753
Intermediate Similarity	0.7059	NPC329277
Intermediate Similarity	0.7033	NPC325723
Remote Similarity	0.6923	NPC155087
Remote Similarity	0.6923	NPC149843
Remote Similarity	0.6882	NPC190334
Remote Similarity	0.6882	NPC62927
Remote Similarity	0.6809	NPC328806
Remote Similarity	0.6552	NPC315806
Remote Similarity	0.6465	NPC329384
Remote Similarity	0.64	NPC226769
Remote Similarity	0.64	NPC280946
Remote Similarity	0.64	NPC6166
Remote Similarity	0.6337	NPC90240
Remote Similarity	0.6337	NPC120887
Remote Similarity	0.6275	NPC328779
Remote Similarity	0.6154	NPC328914
Remote Similarity	0.6071	NPC478024
Remote Similarity	0.6061	NPC109188
Remote Similarity	0.605	NPC284651
Remote Similarity	0.6	NPC315058
Remote Similarity	0.5966	NPC325750
Remote Similarity	0.5854	NPC313962

Drug Structure

NPD9533 OpenBabel08211713452D 21 22 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 3.4432 -0.7319 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 2.4487 -0.8364 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 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 0.2274 -2.1637 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 I 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 4.0310 -1.5409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 -2.6160 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 1.7796 -0.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -2.4544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7677 -3.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 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 7 1 0 0 0 0 3 11 1 0 0 0 0 4 2 1 6 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 6 0 0 0 6 15 1 1 0 0 0 7 12 2 0 0 0 0 7 16 1 0 0 0 0 8 13 1 6 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB007530
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	371.96
ALogP	-1.2173
MLogP	1.46
XLogP	-0.014
HDA	7
HBD	3
Rotatable Bonds	7
TPSA	102.59
RO5 Violation	0