ID: ALA4441031

Max Phase: Preclinical

Molecular Formula: C16H14F3NO2

Molecular Weight: 309.29

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C16H14F3NO2/c1-22-14-7-5-11(6-8-14)9-15(21)20-13-4-2-3-12(10-13)16(17,18)19/h2-8,10H,9H2,1H3,(H,20,21)

Standard InChI Key:  QYBYFHRWCCUVHL-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: 309.29

Molecular Weight (Monoisotopic): 309.0977

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.72

CX Basic pKa:

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.93

Np Likeness Score: -1.62

References

1. Bollenbach M, Lugnier C, Kremer M, Salvat E, Megat S, Bihel F, Bourguignon JJ, Barrot M, Schmitt M..  (2019)  Design and synthesis of 3-aminophthalazine derivatives and structural analogues as PDE5 inhibitors: anti-allodynic effect against neuropathic pain in a mouse model.,  177  [PMID:31158744] [10.1016/j.ejmech.2019.05.026]

2. Jiao Y, Nan J, Mu B, Zhang Y, Zhou N, Yang S, Zhang S, Lin W, Wang F, Xia A, Cao Z, Chen P, Pan Z, Lin G, Pan S, Bin H, Li L, Yang S..  (2022)  Discovery of a novel and potent inhibitor with differential species-specific effects against NLRP3 and AIM2 inflammasome-dependent pyroptosis.,  232  [PMID:35183871] [10.1016/j.ejmech.2022.114194]

Source

Source(1):

• Scientific Literature