ID: ALA4066515

Max Phase: Preclinical

Molecular Formula: C16H13F12N3O3

Molecular Weight: 523.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(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/C16H13F12N3O3/c1-31(2)8-5-3-7(4-6-8)29-9(32)11(17,18)13(21,22)15(25,26)16(27,28)14(23,24)12(19,20)10(33)30-34/h3-6,34H,1-2H3,(H,29,32)(H,30,33)

Standard InChI Key:  KKMDVAKOVBBMGZ-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: 523.27

Molecular Weight (Monoisotopic): 523.0765

AlogP: 4.01

#Rotatable Bonds: 9

Polar Surface Area: 81.67

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: 4.52

CX LogP: 4.67

CX LogD: 4.62

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.26

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