ID: ALA3397770

Max Phase: Preclinical

Molecular Formula: C22H15BrF3NO3

Molecular Weight: 478.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)Oc2ccc(Br)cc2C(=O)Nc2ccc(C(F)(F)F)cc2)cc1

Standard InChI:  InChI=1S/C22H15BrF3NO3/c1-13-2-4-14(5-3-13)21(29)30-19-11-8-16(23)12-18(19)20(28)27-17-9-6-15(7-10-17)22(24,25)26/h2-12H,1H3,(H,27,28)

Standard InChI Key:  LVMLRFARTCMLAS-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: 478.26

Molecular Weight (Monoisotopic): 477.0187

AlogP: 6.25

#Rotatable Bonds: 4

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.89

CX LogD: 6.89

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -1.37

References

1. Krátký M, Bősze S, Baranyai Z, Szabó I, Stolaříková J, Paraskevopoulos G, Vinšová J..  (2015)  Synthesis and in vitro biological evaluation of 2-(phenylcarbamoyl)phenyl 4-substituted benzoates.,  23  (4): [PMID:25593095] [10.1016/j.bmc.2014.12.019]

Source

Source(1):

• Scientific Literature