ID: ALA4099853

Max Phase: Preclinical

Molecular Formula: C15H10F3NO3

Molecular Weight: 309.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1

Standard InChI:  InChI=1S/C15H10F3NO3/c16-15(17,18)11-5-1-3-9(7-11)13(20)19-12-6-2-4-10(8-12)14(21)22/h1-8H,(H,19,20)(H,21,22)

Standard InChI Key:  ZIGLSSBDZXZZRB-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: 309.24

Molecular Weight (Monoisotopic): 309.0613

AlogP: 3.66

#Rotatable Bonds: 3

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.92

CX Basic pKa:

CX LogP: 3.60

CX LogD: 0.40

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.91

Np Likeness Score: -1.44

References

1. Connelly S, Mortenson DE, Choi S, Wilson IA, Powers ET, Kelly JW, Johnson SM..  (2017)  Semi-quantitative models for identifying potent and selective transthyretin amyloidogenesis inhibitors.,  27  (15): [PMID:28625364] [10.1016/j.bmcl.2017.05.080]

2. 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