Sodium(Z)-(2-(1-((3-methyl-3-(4-methylpent-3-en-1-yl)oxiran-2-yl)methyl)-1H-1,2,3-triazol-4-yl)ethane-1,1-diyl)bis(phosphonate)

ID: ALA3262354

Chembl Id: CHEMBL3262354

PubChem CID: 90656274

Max Phase: Preclinical

Molecular Formula: C14H21N3Na4O7P2

Molecular Weight: 409.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)=CCC[C@]1(C)O[C@@H]1Cn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]

Standard InChI:  InChI=1S/C14H25N3O7P2.4Na/c1-10(2)5-4-6-14(3)12(24-14)9-17-8-11(15-16-17)7-13(25(18,19)20)26(21,22)23;;;;/h5,8,12-13H,4,6-7,9H2,1-3H3,(H2,18,19,20)(H2,21,22,23);;;;/q;4*+1/p-4/t12-,14+;;;;/m1..../s1

Standard InChI Key:  LBSZAZUSOWBEMM-WVNAYLIBSA-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: 409.32

Molecular Weight (Monoisotopic): 409.1168

AlogP: 1.41

#Rotatable Bonds: 9

Polar Surface Area: 158.30

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.25

CX Basic pKa: 0.25

CX LogP: -0.58

CX LogD: -5.03

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.27

Np Likeness Score: 0.78

References

1. Zhou X, Ferree SD, Wills VS, Born EJ, Tong H, Wiemer DF, Holstein SA..  (2014)  Geranyl and neryl triazole bisphosphonates as inhibitors of geranylgeranyl diphosphate synthase.,  22  (9): [PMID:24726306] [10.1016/j.bmc.2014.03.014]

Source

Source(1):

• Scientific Literature