ID: ALA370931

Max Phase: Preclinical

Molecular Formula: C26H19NO5

Molecular Weight: 425.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1cccc(O)c1C(=O)O)c1ccc(-c2ccccc2)c(Oc2ccccc2)c1

Standard InChI:  InChI=1S/C26H19NO5/c28-22-13-7-12-21(24(22)26(30)31)27-25(29)18-14-15-20(17-8-3-1-4-9-17)23(16-18)32-19-10-5-2-6-11-19/h1-16,28H,(H,27,29)(H,30,31)

Standard InChI Key:  KKXSDSWMIHFYQS-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: 425.44

Molecular Weight (Monoisotopic): 425.1263

AlogP: 5.80

#Rotatable Bonds: 6

Polar Surface Area: 95.86

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.27

CX Basic pKa:

CX LogP: 6.87

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -0.53

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. Wang YT, Shi TQ, Fu J, Zhu HL..  (2019)  Discovery of novel bacterial FabH inhibitors (Pyrazol-Benzimidazole amide derivatives): Design, synthesis, bioassay, molecular docking and crystal structure determination.,  171  [PMID:30925337] [10.1016/j.ejmech.2019.03.026]

Source

Source(1):

• Scientific Literature