Ginkgotoxin 5'-phosphate

ID: ALA1086597

Chembl Id: CHEMBL1086597

PubChem CID: 46881081

Max Phase: Preclinical

Molecular Formula: C9H14NO6P

Molecular Weight: 263.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Ginkgotoxin 5'-Phosphate | [5-Hydroxy-4-(Methoxymethyl)-6-Methylpyridin-3-Yl]methyl Dihydrogen Phosphate|GT1|Ginkgotoxin 5'-phosphate|CHEMBL1086597|SCHEMBL16420385|Q27460909

Canonical SMILES:  COCc1c(COP(=O)(O)O)cnc(C)c1O

Standard InChI:  InChI=1S/C9H14NO6P/c1-6-9(11)8(5-15-2)7(3-10-6)4-16-17(12,13)14/h3,11H,4-5H2,1-2H3,(H2,12,13,14)

Standard InChI Key:  RFYDYCIMPLKICN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1086597

   [5-Hydroxy-4-(Methoxymethyl)-6-Methylpyridin-3-Yl]methyl Dihydrogen Phosphate

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: 263.19

Molecular Weight (Monoisotopic): 263.0559

AlogP: 0.85

#Rotatable Bonds: 5

Polar Surface Area: 109.11

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.74

CX Basic pKa: 5.55

CX LogP: -3.00

CX LogD: -3.55

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: 0.74

References

1. Leistner E, Drewke C..  (2010)  Ginkgo biloba and ginkgotoxin.,  73  (1): [PMID:20041670] [10.1021/np9005019]

Source

Source(1):

• Scientific Literature