ID: ALA2270273

Max Phase: Preclinical

Molecular Formula: C14H14ClNO4

Molecular Weight: 295.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)n(C(=O)C(C)(C)Oc2ccc(Cl)cc2)o1

Standard InChI:  InChI=1S/C14H14ClNO4/c1-9-8-12(17)16(20-9)13(18)14(2,3)19-11-6-4-10(15)5-7-11/h4-8H,1-3H3

Standard InChI Key:  ZJTQCWZZSLAIPQ-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: 295.72

Molecular Weight (Monoisotopic): 295.0611

AlogP: 2.90

#Rotatable Bonds: 3

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -0.90

References

1. Miyake T, Yagasaki Y, Kagabu S.  (2012)  Potential new fungicides: N-acyl-5-methyl-3(2H)-isoxazolone derivatives,  37  (1): [10.1584/jpestics.D11-004]

Source

Source(1):

• Scientific Literature