ID: ALA5265794

Max Phase: Preclinical

Molecular Formula: C17H17NO4

Molecular Weight: 299.33

Representations

Canonical SMILES:  CCCOc1cccc(C(=O)Nc2ccccc2C(=O)O)c1

Standard InChI:  InChI=1S/C17H17NO4/c1-2-10-22-13-7-5-6-12(11-13)16(19)18-15-9-4-3-8-14(15)17(20)21/h3-9,11H,2,10H2,1H3,(H,18,19)(H,20,21)

Standard InChI Key:  XETQFQDCOSMESO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 299.33

Molecular Weight (Monoisotopic): 299.1158

AlogP: 3.43

#Rotatable Bonds: 6

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.55

CX Basic pKa:

CX LogP: 4.09

CX LogD: 0.73

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: -1.25

References

1. Shalaby MW, Dokla EME, Serya RAT, Abouzid KAM..  (2020)  Penicillin binding protein 2a: An overview and a medicinal chemistry perspective.,  199  [PMID:32442851] [10.1016/j.ejmech.2020.112312]

Source

Source(1):

• Scientific Literature