ID: ALA2251702

Max Phase: Preclinical

Molecular Formula: C11H7ClF5NO

Molecular Weight: 299.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  N/C(=C\C(=O)c1ccc(Cl)cc1)C(F)(F)C(F)(F)F

Standard InChI:  InChI=1S/C11H7ClF5NO/c12-7-3-1-6(2-4-7)8(19)5-9(18)10(13,14)11(15,16)17/h1-5H,18H2/b9-5-

Standard InChI Key:  DPQFDNXOOPVEHC-UITAMQMPSA-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: 299.63

Molecular Weight (Monoisotopic): 299.0136

AlogP: 3.56

#Rotatable Bonds: 3

Polar Surface Area: 43.09

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.53

Np Likeness Score: -0.68

References

1. Gellerman G, Pariente N, Paz Z, Shnaiderman A, Yarden O..  (2009)  Synthesis and antifungal activity of beta-trifluoroalkyl aminovinyl ketone derivatives.,  57  (18): [PMID:19711891] [10.1021/jf902190w]

Source

Source(1):

• Scientific Literature