ID: ALA2253170

Max Phase: Preclinical

Molecular Formula: C16H16N2O3

Molecular Weight: 284.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)/C(=N/OC)c1ccccc1Oc1ccccc1

Standard InChI:  InChI=1S/C16H16N2O3/c1-17-16(19)15(18-20-2)13-10-6-7-11-14(13)21-12-8-4-3-5-9-12/h3-11H,1-2H3,(H,17,19)/b18-15+

Standard InChI Key:  HIIRDDUVRXCDBN-OBGWFSINSA-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: 284.31

Molecular Weight (Monoisotopic): 284.1161

AlogP: 2.58

#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: 0.46

CX LogP: 2.79

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.53

References

1. Liu A, Wang X, Ou X, Huang M, Chen C, Liu S, Huang L, Liu X, Zhang C, Zheng Y, Ren Y, He L, Yao J..  (2008)  Synthesis and fungicidal activities of novel bis(trifluoromethyl)phenyl-based strobilurins.,  56  (15): [PMID:18598043] [10.1021/jf800651z]

2. KATAOKA T, HAYASE Y, MASUKO M, NIIKAWA M, ICHINARI M, TAKENAKA H, TANIMOTO N, HAYASHI Y, TAKEDA R.  (1998)  Synthesis and Fungicidal Activities of Phenoxyphenyl Alkoxyiminoacetamide Derivatives,  23  (2): [10.1584/jpestics.23.95]

3. KAI H, ICHIBA T, TAKASE A, MASUKO M.  (2000)  Synthesis and Fungicidal Activities of Heterocyclic Compounds Having -Methoxyimino-2-phenoxymethylbenzyl Group,  25  (1): [10.1584/jpestics.25.24]

4. KAI H, ICHIBA T, OHTSUKA T, TAKASE A, MASUKO M.  (2000)  Synthesis and Fungicidal Activities of (-Methoxybenzyl) isoxazoles,  25  (3): [10.1584/jpestics.25.240]

Source

Source(1):

• Scientific Literature