ID: ALA4061524

Max Phase: Preclinical

Molecular Formula: C10H9ClFN2O5P

Molecular Weight: 322.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C(F)(Cc1cnc2ccc(Cl)cn12)P(=O)(O)O

Standard InChI:  InChI=1S/C10H9ClFN2O5P/c11-6-1-2-8-13-4-7(14(8)5-6)3-10(12,9(15)16)20(17,18)19/h1-2,4-5H,3H2,(H,15,16)(H2,17,18,19)

Standard InChI Key:  ZDIQYMUEILPLKO-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: 322.62

Molecular Weight (Monoisotopic): 321.9922

AlogP: 1.46

#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: 0.95

CX Basic pKa: 6.05

CX LogP: -1.16

CX LogD: -4.37

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.73

Np Likeness Score: -1.16

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