NPASS drugs

Drug Information

Drug ID:	NPD9427
Drug Name:	Cidofovir
Molecular Formula:	C8H14N3O6P
Canonical SMILES:	OC[C@H](Cn1ccc(=N)nc1O)OCP(=O)(O)O
Standard InCHI:	InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1
Standard InCHIKey:	VWFCHDSQECPREK-LURJTMIESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD9427

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	47
0.1-0.2	17298
0.2-0.3	12034
0.3-0.4	1309
0.4-0.5	157
0.5-0.6	25
0.6-0.7	9
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	0.7865	NPC280946
Intermediate Similarity	0.7865	NPC226769
Intermediate Similarity	0.7865	NPC6166
Intermediate Similarity	0.7778	NPC120887
Intermediate Similarity	0.7778	NPC90240
Intermediate Similarity	0.7692	NPC328779
Intermediate Similarity	0.7556	NPC329384
Intermediate Similarity	0.7527	NPC328914
Intermediate Similarity	0.7471	NPC190334
Intermediate Similarity	0.7471	NPC62927
Intermediate Similarity	0.7326	NPC229249
Remote Similarity	0.6786	NPC469972
Remote Similarity	0.663	NPC328806
Remote Similarity	0.6289	NPC17892
Remote Similarity	0.6289	NPC36985
Remote Similarity	0.6224	NPC73765
Remote Similarity	0.6224	NPC283698
Remote Similarity	0.6146	NPC324390
Remote Similarity	0.6082	NPC320249
Remote Similarity	0.6082	NPC322594
Remote Similarity	0.5895	NPC89051
Remote Similarity	0.5895	NPC43246
Remote Similarity	0.5893	NPC313813
Remote Similarity	0.5867	NPC212436
Remote Similarity	0.5772	NPC318142
Remote Similarity	0.5745	NPC106780
Remote Similarity	0.5714	NPC315063
Remote Similarity	0.5648	NPC329277

Drug Structure

NPD9427 OpenBabel08211713352D 23 23 0 0 1 0 0 0 0 0999 V2000 -4.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.7321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 3.4641 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 4.3301 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.7321 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 4.3301 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 1.5000 -0.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 3 1 1 0 0 0 6 17 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001083
DrugBank	DB00369
ChEMBL	CHEMBL152
IUPHAR/BPS
PharmaGKB	PA448997
KEGG Drug
PubChem CID	60613
ChEBI	3696
CAS Number	113852-37-2

Drug Properties

Molecular Weight	279.06
ALogP	-1.9938
MLogP	1.24
XLogP	-1.969
HDA	9
HBD	5
Rotatable Bonds	10
TPSA	156.48
RO5 Violation	0