ID: ALA4088346

Max Phase: Preclinical

Molecular Formula: C12H15N2O4P

Molecular Weight: 282.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCP(=O)(O)C(Cc1cnc2ccccn12)C(=O)O

Standard InChI:  InChI=1S/C12H15N2O4P/c1-2-19(17,18)10(12(15)16)7-9-8-13-11-5-3-4-6-14(9)11/h3-6,8,10H,2,7H2,1H3,(H,15,16)(H,17,18)

Standard InChI Key:  WRTPJLONLOBILC-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: 282.24

Molecular Weight (Monoisotopic): 282.0769

AlogP: 1.62

#Rotatable Bonds: 5

Polar Surface Area: 91.90

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.65

CX Basic pKa: 6.13

CX LogP: -2.26

CX LogD: -5.02

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.81

Np Likeness Score: -0.92

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