ID: ALA2263546

Max Phase: Preclinical

Molecular Formula: C17H20N2O4

Molecular Weight: 316.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C1/C(=N\O)CC(c2ccco2)N(C=O)C1c1ccco1

Standard InChI:  InChI=1S/C17H20N2O4/c1-11(2)16-12(18-21)9-13(14-5-3-7-22-14)19(10-20)17(16)15-6-4-8-23-15/h3-8,10-11,13,16-17,21H,9H2,1-2H3/b18-12-

Standard InChI Key:  NWPZRIXQMTYQNK-PDGQHHTCSA-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: 316.36

Molecular Weight (Monoisotopic): 316.1423

AlogP: 3.62

#Rotatable Bonds: 4

Polar Surface Area: 79.18

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.73

CX Basic pKa: 0.89

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.53

Np Likeness Score: 0.18

References

1. Jayabharathi J, Manimekalai A, Padmavathy M.  (2011)  Synthesis, spectral, theoretical, and antimicrobial screening of some heterocyclic oximes,  20  (7): [10.1007/s00044-010-9427-x]

Source

Source(1):

• Scientific Literature