ID: ALA4784090

Max Phase: Preclinical

Molecular Formula: C15H9F3N2O5S

Molecular Weight: 386.31

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)c1ccc(SC(F)(F)F)cc1

Standard InChI:  InChI=1S/C15H9F3N2O5S/c16-15(17,18)26-10-4-1-8(2-5-10)13(21)19-12-6-3-9(20(24)25)7-11(12)14(22)23/h1-7H,(H,19,21)(H,22,23)

Standard InChI Key:  VHYCAUYOLRSHMG-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: 386.31

Molecular Weight (Monoisotopic): 386.0184

AlogP: 4.16

#Rotatable Bonds: 5

Polar Surface Area: 109.54

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.95

CX Basic pKa:

CX LogP: 5.28

CX LogD: 1.80

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.45

Np Likeness Score: -1.71

References

1. Iwaki Y,Yashiro K,Kokubo M,Mori T,Wieting JM,McGowan KM,Bridges TM,Engers DW,Denton JS,Kurata H,Lindsley CW.  (2019)  Towards a TREK-1/2 (TWIK-Related K+ Channel 1 and 2) dual activator tool compound: Multi-dimensional optimization of BL-1249.,  29  (13.0): [PMID:31072652] [10.1016/j.bmcl.2019.04.048]

Source

Source(1):

• Scientific Literature