ID: ALA2286693

Max Phase: Preclinical

Molecular Formula: C18H20N2O3

Molecular Weight: 312.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)/C(=N/OC)c1ccccc1Oc1cc(C)ccc1C

Standard InChI:  InChI=1S/C18H20N2O3/c1-12-9-10-13(2)16(11-12)23-15-8-6-5-7-14(15)17(20-22-4)18(21)19-3/h5-11H,1-4H3,(H,19,21)/b20-17+

Standard InChI Key:  YUPFDXACLVOSHJ-LVZFUZTISA-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: 312.37

Molecular Weight (Monoisotopic): 312.1474

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.64

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -0.67

References

1. ICHIBA T, INUTA T, HORITA Y, NIIKAWA M, MASUKO M.  (2002)  Controlling Efficacy of Strobilurin Derivatives against Wheat Powdery Mildew and Eyespot,  27  (2): [10.1584/jpestics.27.127]

2. KAI H, ICHIBA T, MIKI N, TAKASE A, MASUKO M.  (1999)  Synthesis and Fungicidal Activities of [2-(2, 5-Dimethylphenoxymethyl)--methoxyiminobenzyl]-isoxazole Derivatives,  24  (2): [10.1584/jpestics.24.130]

Source

Source(1):

• Scientific Literature