ID: ALA4741169

Max Phase: Preclinical

Molecular Formula: C13H14ClNO4

Molecular Weight: 283.71

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)[C@@H]1N=C(c2ccc(Cl)cc2O)O[C@@H]1C

Standard InChI:  InChI=1S/C13H14ClNO4/c1-3-18-13(17)11-7(2)19-12(15-11)9-5-4-8(14)6-10(9)16/h4-7,11,16H,3H2,1-2H3/t7-,11-/m1/s1

Standard InChI Key:  AMUZRYMOXQLCOQ-RDDDGLTNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 283.71

Molecular Weight (Monoisotopic): 283.0611

AlogP: 2.14

#Rotatable Bonds: 3

Polar Surface Area: 68.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.62

CX Basic pKa:

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: 0.09

References

1. Argomedo LMZ,Barroso VM,Barreiro CS,Darbem MP,Ishida K,Stefani HA.  (2020)  Novel 2-Aryloxazoline Compounds Exhibit an Inhibitory Effect on Candida spp., Including Antifungal-Resistant Isolates.,  11  (12): [PMID:33335669] [10.1021/acsmedchemlett.0c00449]

Source

Source(1):

• Scientific Literature