ID: ALA3771111

Max Phase: Preclinical

Molecular Formula: C12H10F2N2O5

Molecular Weight: 300.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OC(F)(F)O2

Standard InChI:  InChI=1S/C12H10F2N2O5/c13-12(14)20-8-2-1-6(3-9(8)21-12)5-19-11(18)16-7-4-15-10(7)17/h1-3,7H,4-5H2,(H,15,17)(H,16,18)/t7-/m0/s1

Standard InChI Key:  GDHSOBFUCPTBHL-ZETCQYMHSA-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: 300.22

Molecular Weight (Monoisotopic): 300.0558

AlogP: 0.73

#Rotatable Bonds: 3

Polar Surface Area: 85.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.17

CX Basic pKa:

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: -0.32

References

1. Nuzzi A, Fiasella A, Ortega JA, Pagliuca C, Ponzano S, Pizzirani D, Bertozzi SM, Ottonello G, Tarozzo G, Reggiani A, Bandiera T, Bertozzi F, Piomelli D..  (2016)  Potent α-amino-β-lactam carbamic acid ester as NAAA inhibitors. Synthesis and structure-activity relationship (SAR) studies.,  111  [PMID:26866968] [10.1016/j.ejmech.2016.01.046]

Source

Source(1):

• Scientific Literature