ID: ALA4066343

Max Phase: Preclinical

Molecular Formula: C22H13F12N5O3

Molecular Weight: 623.35

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)Nc1cccc(-c2cn(-c3ccccc3)nn2)c1

Standard InChI:  InChI=1S/C22H13F12N5O3/c23-17(24,19(27,28)21(31,32)22(33,34)20(29,30)18(25,26)16(41)37-42)15(40)35-12-6-4-5-11(9-12)14-10-39(38-36-14)13-7-2-1-3-8-13/h1-10,42H,(H,35,40)(H,37,41)

Standard InChI Key:  GYLDACZMSVODDY-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: 623.35

Molecular Weight (Monoisotopic): 623.0827

AlogP: 5.19

#Rotatable Bonds: 10

Polar Surface Area: 109.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.26

CX Basic pKa:

CX LogP: 6.30

CX LogD: 6.25

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.16

Np Likeness Score: -1.19

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