ID: ALA4092045

Max Phase: Preclinical

Molecular Formula: C11H11BrFN2O5P

Molecular Weight: 381.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc2ccc(Br)cn2c1CC(F)(C(=O)O)P(=O)(O)O

Standard InChI:  InChI=1S/C11H11BrFN2O5P/c1-6-8(4-11(13,10(16)17)21(18,19)20)15-5-7(12)2-3-9(15)14-6/h2-3,5H,4H2,1H3,(H,16,17)(H2,18,19,20)

Standard InChI Key:  XHOBUDAXSQQCNQ-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: 381.09

Molecular Weight (Monoisotopic): 379.9573

AlogP: 1.88

#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: 5.93

CX LogP: -1.27

CX LogD: -4.41

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.70

Np Likeness Score: -1.23

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