3-(1H-Benzimidazol-1-yl)-2-phosphonopropanoic acid

ID: ALA4438314

Chembl Id: CHEMBL4438314

PubChem CID: 155512943

Max Phase: Preclinical

Molecular Formula: C10H11N2O5P

Molecular Weight: 270.18

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H11N2O5P/c13-10(14)9(18(15,16)17)5-12-6-11-7-3-1-2-4-8(7)12/h1-4,6,9H,5H2,(H,13,14)(H2,15,16,17)

Standard InChI Key:  LQZXULNZTSCOBJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438314

   ---

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: 270.18

Molecular Weight (Monoisotopic): 270.0406

AlogP: 0.67

#Rotatable Bonds: 4

Polar Surface Area: 112.65

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.55

CX Basic pKa: 5.64

CX LogP: -2.10

CX LogD: -5.24

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -0.75

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