(1-((3,7-dimethylocta-2,6-dien-1-yl)oxy)-4,8-dimethylnona-3,7-diene-1,1-diyl)diphosphonic acid

ID: ALA5275415

Chembl Id: CHEMBL5275415

Max Phase: Preclinical

Molecular Formula: C21H38O7P2

Molecular Weight: 464.48

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C/COC(C/C=C(\C)CCC=C(C)C)(P(=O)(O)O)P(=O)(O)O

Standard InChI:  InChI=1S/C21H38O7P2/c1-17(2)9-7-11-19(5)13-15-21(29(22,23)24,30(25,26)27)28-16-14-20(6)12-8-10-18(3)4/h9-10,13-14H,7-8,11-12,15-16H2,1-6H3,(H2,22,23,24)(H2,25,26,27)/b19-13+,20-14+

Standard InChI Key:  CYUCVWZCMHVVBQ-IWGRKNQJSA-N

Alternative Forms

1. Parent:

   

   ALA5275415

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 464.48

Molecular Weight (Monoisotopic): 464.2093

AlogP: 5.79

#Rotatable Bonds: 13

Polar Surface Area: 124.29

Molecular Species: ACID

HBA: 3

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 0.68

CX Basic pKa: ┄

CX LogP: 4.21

CX LogD: -0.72

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.20

Np Likeness Score: 0.97

References

1. Gendaszewska-Darmach E, Garstka MA, Błażewska KM..  (2021)  Targeting Small GTPases and Their Prenylation in Diabetes Mellitus.,  64  (14.0): [PMID:34236862] [10.1021/acs.jmedchem.1c00410]

Source

Source(1):

• Scientific Literature