geranylgeranylphosphate

ID: ALA1221573

Chembl Id: CHEMBL1221573

PubChem CID: 71299734

Max Phase: Preclinical

Molecular Formula: C20H45N3O7P2

Molecular Weight: 450.45

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Geranylgeranylphosphate | Geranylgeranyl pyrophosphate (triammonium)|Geranylgeranylphosphate|CHEMBL1221573|AKOS040755491|HY-126370A|Geranylgeranyl Pyrophosphate (ammonium salt)|CS-0134212|3,7,11,15-TETRAMETHYL-2,6,10,14-HEXADECATETRAENYLPYROPHOSPHATEAMMONIUMSALT

Canonical SMILES:  CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O.N.N.N

Standard InChI:  InChI=1S/C20H36O7P2.3H3N/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23;;;/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23);3*1H3/b18-11+,19-13+,20-15+;;;

Standard InChI Key:  DPBMYHRTNHKGIT-XGVVNRHLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 450.45

Molecular Weight (Monoisotopic): 450.1936

AlogP: 6.36

#Rotatable Bonds: 14

Polar Surface Area: 113.29

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 1.77

CX Basic pKa: ┄

CX LogP: 5.28

CX LogD: 0.24

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.21

Np Likeness Score: 1.50

References

1. Nguyen UT, Guo Z, Delon C, Wu Y, Deraeve C, Fränzel B, Bon RS, Blankenfeldt W, Goody RS, Waldmann H, Wolters D, Alexandrov K..  (2009)  Analysis of the eukaryotic prenylome by isoprenoid affinity tagging.,  5  (4): [PMID:19219049] [10.1038/nchembio.149]

Source

Source(1):

• Scientific Literature