ID: ALA2287728

Max Phase: Preclinical

Molecular Formula: C26H27NO4

Molecular Weight: 417.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CO/N=C(/C(=O)C1=C(c2c(C)cc(C)cc2C)C(=O)OC12CCCC2)c1ccccc1

Standard InChI:  InChI=1S/C26H27NO4/c1-16-14-17(2)20(18(3)15-16)21-22(26(31-25(21)29)12-8-9-13-26)24(28)23(27-30-4)19-10-6-5-7-11-19/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3/b27-23+

Standard InChI Key:  AIRCJSSILSDVSC-SLEBQGDGSA-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: 417.51

Molecular Weight (Monoisotopic): 417.1940

AlogP: 4.85

#Rotatable Bonds: 5

Polar Surface Area: 64.96

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: 1.17

CX LogP: 6.89

CX LogD: 6.89

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: 0.06

References

1. Zhao JH, Wang ZC, Ji MH, Cheng JL, Zhu GN, Yu CM..  (2012)  Synthesis and bioactivity evaluation of novel spiromesifen derivatives.,  68  (1): [PMID:21997953] [10.1002/ps.2248]

Source

Source(1):

• Scientific Literature