P,P'-[1-(1H-Benzimidazol-1-yl)propylidene]-2,2'-bisphosphonic acid

ID: ALA4589567

Chembl Id: CHEMBL4589567

PubChem CID: 155568571

Max Phase: Preclinical

Molecular Formula: C10H14N2O6P2

Molecular Weight: 320.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(Cn1cnc2ccccc21)(P(=O)(O)O)P(=O)(O)O

Standard InChI:  InChI=1S/C10H14N2O6P2/c1-10(19(13,14)15,20(16,17)18)6-12-7-11-8-4-2-3-5-9(8)12/h2-5,7H,6H2,1H3,(H2,13,14,15)(H2,16,17,18)

Standard InChI Key:  MRVZYYYNUNGBNW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4589567

   ---

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: 320.18

Molecular Weight (Monoisotopic): 320.0327

AlogP: 1.11

#Rotatable Bonds: 4

Polar Surface Area: 132.88

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.13

CX Basic pKa: 5.61

CX LogP: -2.38

CX LogD: -5.06

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.62

Np Likeness Score: -0.74

References

1. Bhuiyan NH, Varney ML, Wiemer DF, Holstein SA..  (2019)  Novel benzimidazole phosphonates as potential inhibitors of protein prenylation.,  29  (24): [PMID:31699606] [10.1016/j.bmcl.2019.126757]

Source

Source(1):

• Scientific Literature