ID: ALA4095542

Max Phase: Preclinical

Molecular Formula: C15H10F12N2O4

Molecular Weight: 510.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO)cc1

Standard InChI:  InChI=1S/C15H10F12N2O4/c1-33-7-4-2-6(3-5-7)28-8(30)10(16,17)12(20,21)14(24,25)15(26,27)13(22,23)11(18,19)9(31)29-32/h2-5,32H,1H3,(H,28,30)(H,29,31)

Standard InChI Key:  FSWRFYJQOQFQCK-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: 510.23

Molecular Weight (Monoisotopic): 510.0449

AlogP: 3.95

#Rotatable Bonds: 9

Polar Surface Area: 87.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.26

CX Basic pKa:

CX LogP: 4.41

CX LogD: 4.35

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -0.55

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