ID: ALA2287720

Max Phase: Preclinical

Molecular Formula: C25H28Cl2O3

Molecular Weight: 447.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c(C2=C(C(=O)C3C(C=C(Cl)Cl)C3(C)C)C3(CCCC3)OC2=O)c(C)c1

Standard InChI:  InChI=1S/C25H28Cl2O3/c1-13-10-14(2)18(15(3)11-13)19-21(25(30-23(19)29)8-6-7-9-25)22(28)20-16(12-17(26)27)24(20,4)5/h10-12,16,20H,6-9H2,1-5H3

Standard InChI Key:  FREOMFUDEGZJDT-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: 447.40

Molecular Weight (Monoisotopic): 446.1416

AlogP: 6.40

#Rotatable Bonds: 4

Polar Surface Area: 43.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.34

CX LogD: 7.34

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: 0.47

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