Sodium-(2-(1-(5-methylhexa-4-enyl)-1H-1,2,3-triazol-4-yl)ethane-1,1-diyl)bis(phosphonate)

ID: ALA4069787

Chembl Id: CHEMBL4069787

PubChem CID: 132961505

Max Phase: Preclinical

Molecular Formula: C11H17N3Na4O6P2

Molecular Weight: 353.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C11H21N3O6P2.4Na/c1-9(2)5-3-4-6-14-8-10(12-13-14)7-11(21(15,16)17)22(18,19)20;;;;/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,17)(H2,18,19,20);;;;/q;4*+1/p-4

Standard InChI Key:  ZJGWPJWFIGEAFD-UHFFFAOYSA-J

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: 353.25

Molecular Weight (Monoisotopic): 353.0906

AlogP: 1.25

#Rotatable Bonds: 8

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: 0.27

CX LogP: -0.57

CX LogD: -5.01

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.31

Np Likeness Score: -0.14

References

1. Wills VS, Metzger JI, Allen C, Varney ML, Wiemer DF, Holstein SA..  (2017)  Bishomoisoprenoid triazole bisphosphonates as inhibitors of geranylgeranyl diphosphate synthase.,  25  (8): [PMID:28302510] [10.1016/j.bmc.2017.02.066]

Source

Source(1):

• Scientific Literature