ID: ALA180271

Max Phase: Preclinical

Molecular Formula: C26H17F2NO4

Molecular Weight: 445.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccccc1C(=O)O)c1ccc(-c2ccc(F)cc2F)c(Oc2ccccc2)c1

Standard InChI:  InChI=1S/C26H17F2NO4/c27-17-11-13-19(22(28)15-17)20-12-10-16(14-24(20)33-18-6-2-1-3-7-18)25(30)29-23-9-5-4-8-21(23)26(31)32/h1-15H,(H,29,30)(H,31,32)

Standard InChI Key:  AVVARKGMXIXRLG-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: 445.42

Molecular Weight (Monoisotopic): 445.1126

AlogP: 6.37

#Rotatable Bonds: 6

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.55

CX Basic pKa:

CX LogP: 6.81

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.05

References

1. Nie Z, Perretta C, Lu J, Su Y, Margosiak S, Gajiwala KS, Cortez J, Nikulin V, Yager KM, Appelt K, Chu S..  (2005)  Structure-based design, synthesis, and study of potent inhibitors of beta-ketoacyl-acyl carrier protein synthase III as potential antimicrobial agents.,  48  (5): [PMID:15743201] [10.1021/jm049141s]

2. Singh S, Soni LK, Gupta MK, Prabhakar YS, Kaskhedikar SG..  (2008)  QSAR studies on benzoylaminobenzoic acid derivatives as inhibitors of beta-ketoacyl-acyl carrier protein synthase III.,  43  (5): [PMID:17707951] [10.1016/j.ejmech.2007.06.018]

Source

Source(1):

• Scientific Literature