(E/Z)-Sodium-(2-(1-(5,9-dimethyldeca-4,8-dienyl)-1H-1,2,3-triazol-4-yl)ethane-1,1-diyl)bis(phosphonate)

ID: ALA4096072

Chembl Id: CHEMBL4096072

PubChem CID: 137654832

Max Phase: Preclinical

Molecular Formula: C16H25N3Na4O6P2

Molecular Weight: 421.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCC/C(C)=C\CCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C16H29N3O6P2.4Na/c1-13(2)7-6-9-14(3)8-4-5-10-19-12-15(17-18-19)11-16(26(20,21)22)27(23,24)25;;;;/h7-8,12,16H,4-6,9-11H2,1-3H3,(H2,20,21,22)(H2,23,24,25);;;;/q;4*+1/p-4/b14-8-;;;;

Standard InChI Key:  CCBVEPMIHPMOLM-PLRJFHNKSA-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: 421.37

Molecular Weight (Monoisotopic): 421.1532

AlogP: 2.98

#Rotatable Bonds: 11

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: 1.05

CX LogD: -3.39

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.24

Np Likeness Score: 0.38

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