ID: ALA553476

Max Phase: Preclinical

Molecular Formula: C35H33NO8

Molecular Weight: 595.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(COc1ccccc1)NC(CC(=O)OCc1ccccc1)(CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1

Standard InChI:  InChI=1S/C35H33NO8/c37-31(26-41-30-19-11-4-12-20-30)36-35(34(40)44-25-29-17-9-3-10-18-29,21-32(38)42-23-27-13-5-1-6-14-27)22-33(39)43-24-28-15-7-2-8-16-28/h1-20H,21-26H2,(H,36,37)

Standard InChI Key:  CUSUCFQXLJLUPU-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: 595.65

Molecular Weight (Monoisotopic): 595.2206

AlogP: 4.93

#Rotatable Bonds: 15

Polar Surface Area: 117.23

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.73

CX Basic pKa:

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -0.33

References

1. Beck J, Vercheval L, Bebrone C, Herteg-Fernea A, Lassaux P, Marchand-Brynaert J..  (2009)  Discovery of novel lipophilic inhibitors of OXA-10 enzyme (class D beta-lactamase) by screening amino analogs and homologs of citrate and isocitrate.,  19  (13): [PMID:19467869] [10.1016/j.bmcl.2009.04.149]

Source

Source(1):

• Scientific Literature