(E/Z)-(2-(1-(4,8-dimethylnona-3,7-dien-1-yl)-1H-1,2,3-triazol-4-yl)ethane-1,1-diyl)diphosphonic acid

ID: ALA5082037

Chembl Id: CHEMBL5082037

PubChem CID: 166629546

Max Phase: Preclinical

Molecular Formula: C15H27N3O6P2

Molecular Weight: 407.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)=CCCC(C)=CCCn1cc(CC(P(=O)(O)O)P(=O)(O)O)nn1

Standard InChI:  InChI=1S/C15H27N3O6P2/c1-12(2)6-4-7-13(3)8-5-9-18-11-14(16-17-18)10-15(25(19,20)21)26(22,23)24/h6,8,11,15H,4-5,7,9-10H2,1-3H3,(H2,19,20,21)(H2,22,23,24)

Standard InChI Key:  GADOQTNZNVQUEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5082037

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 407.34

Molecular Weight (Monoisotopic): 407.1375

AlogP: 2.58

#Rotatable Bonds: 10

Polar Surface Area: 145.77

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.25

CX Basic pKa: 0.26

CX LogP: 0.63

CX LogD: -3.81

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.34

Np Likeness Score: 0.36

References

1. Lee HF, Lacbay CM, Boutin R, Matralis AN, Park J, Waller DD, Guan TL, Sebag M, Tsantrizos YS..  (2022)  Synthesis and Evaluation of Structurally Diverse C-2-Substituted Thienopyrimidine-Based Inhibitors of the Human Geranylgeranyl Pyrophosphate Synthase.,  65  (3.0): [PMID:35077178] [10.1021/acs.jmedchem.1c01913]

2. 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