ID: ALA2286667

Max Phase: Preclinical

Molecular Formula: C19H23NO3

Molecular Weight: 313.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)C(OC)c1cccc(COc2cc(C)ccc2C)c1

Standard InChI:  InChI=1S/C19H23NO3/c1-13-8-9-14(2)17(10-13)23-12-15-6-5-7-16(11-15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)

Standard InChI Key:  ORNRCIBUVZRIKP-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: 313.40

Molecular Weight (Monoisotopic): 313.1678

AlogP: 3.32

#Rotatable Bonds: 6

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -0.67

References

1. ICHIBA T, MURASHI T, OHTSUKA T, MASUKO M.  (2002)  Fungicidal Activities of -Methoxyphenylacetic Acid Derivatives,  27  (2): [10.1584/jpestics.27.118]

Source

Source(1):

• Scientific Literature