ID: ALA191827

Max Phase: Preclinical

Molecular Formula: C20H14BrNO5

Molecular Weight: 428.24

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H14BrNO5/c21-14-10-9-12(11-17(14)27-13-5-2-1-3-6-13)19(24)22-15-7-4-8-16(23)18(15)20(25)26/h1-11,23H,(H,22,24)(H,25,26)

Standard InChI Key:  DZBMWOJXZNLVRL-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: 428.24

Molecular Weight (Monoisotopic): 427.0055

AlogP: 4.90

#Rotatable Bonds: 5

Polar Surface Area: 95.86

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.27

CX Basic pKa:

CX LogP: 5.99

CX LogD: 2.47

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.54

Np Likeness Score: -0.64

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]

Source

Source(1):

• Scientific Literature