DEAMINOFORMYCIN-5'-MONOPHOSPHATE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key NDEAHYLKDSBDCS-KBHCAIDQSA-N
Smiles O[C@@H]1[C@@H](COP(=O)(O)O)O[C@H]([C@@H]1O)c2n[nH]c3cncnc23
InChI
InChI=1S/C10H13N4O7P/c15-8-5(2-20-22(17,18)19)21-10(9(8)16)7-6-4(13-14-7)1-11-3-12-6/h1,3,5,8-10,15-16H,2H2,(H,13,14)(H2,17,18,19)/t5-,8-,9-,10+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H13N4O7P
Molecular Weight 332.21
AlogP -1.51
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 180.71
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryctolagus cuniculus
- 70 - - -
Pisum sativum
- 100 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1160282
PubChem 44302494
SureChEMBL SCHEMBL14190569
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