ID: ALA4788282

Max Phase: Preclinical

Molecular Formula: C12H5F3N2O5

Molecular Weight: 314.17

Molecule Type: Unknown

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(Oc2ccc(F)c(F)c2F)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C12H5F3N2O5/c13-7-2-4-10(12(15)11(7)14)22-9-3-1-6(16(18)19)5-8(9)17(20)21/h1-5H

Standard InChI Key:  OHFAFASZVQBMKU-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 314.17

Molecular Weight (Monoisotopic): 314.0151

AlogP: 3.71

#Rotatable Bonds: 4

Polar Surface Area: 95.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.49

Np Likeness Score: -1.49

References

1. Makley LN,Johnson OT,Ghanakota P,Rauch JN,Osborn D,Wu TS,Cierpicki T,Carlson HA,Gestwicki JE.  (2021)  Chemical validation of a druggable site on Hsp27/HSPB1 using in silico solvent mapping and biophysical methods.,  34  [PMID:33549906] [10.1016/j.bmc.2020.115990]

Source

Source(1):

• Scientific Literature