ID: ALA4079958

Max Phase: Preclinical

Molecular Formula: C14H7F13N2O3

Molecular Weight: 498.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NO)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc(F)cc1

Standard InChI:  InChI=1S/C14H7F13N2O3/c15-5-1-3-6(4-2-5)28-7(30)9(16,17)11(20,21)13(24,25)14(26,27)12(22,23)10(18,19)8(31)29-32/h1-4,32H,(H,28,30)(H,29,31)

Standard InChI Key:  LNTUQEQVBMRDNL-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: 498.20

Molecular Weight (Monoisotopic): 498.0249

AlogP: 4.08

#Rotatable Bonds: 8

Polar Surface Area: 78.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.26

CX Basic pKa:

CX LogP: 4.71

CX LogD: 4.65

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.75

References

1. Meyners C, Wolff B, Kleinschek A, Krämer A, Meyer-Almes FJ..  (2017)  Perfluorinated hydroxamic acids are potent and selective inhibitors of HDAC-like enzymes from Pseudomonas aeruginosa.,  27  (7): [PMID:28259626] [10.1016/j.bmcl.2017.02.050]

Source

Source(1):

• Scientific Literature