ID: ALA4089649

Max Phase: Preclinical

Molecular Formula: C11H12FN2O5P

Molecular Weight: 302.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2ncc(CC(F)(C(=O)O)P(=O)(O)O)n2c1

Standard InChI:  InChI=1S/C11H12FN2O5P/c1-7-2-3-9-13-5-8(14(9)6-7)4-11(12,10(15)16)20(17,18)19/h2-3,5-6H,4H2,1H3,(H,15,16)(H2,17,18,19)

Standard InChI Key:  MNBBUITVCZMOQL-UHFFFAOYSA-N

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

Properties

Molecular Weight: 302.20

Molecular Weight (Monoisotopic): 302.0468

AlogP: 1.11

#Rotatable Bonds: 4

Polar Surface Area: 112.13

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 0.96

CX Basic pKa: 6.37

CX LogP: -1.22

CX LogD: -4.15

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.05

References

1. Kaźmierczak A, Kusy D, Niinivehmas SP, Gmach J, Joachimiak Ł, Pentikäinen OT, Gendaszewska-Darmach E, Błażewska KM..  (2017)  Identification of the Privileged Position in the Imidazo[1,2-a]pyridine Ring of Phosphonocarboxylates for Development of Rab Geranylgeranyl Transferase (RGGT) Inhibitors.,  60  (21): [PMID:28953373] [10.1021/acs.jmedchem.7b00811]

Source

Source(1):

• Scientific Literature