ID: ALA2230230

Max Phase: Preclinical

Molecular Formula: C23H26N2O3

Molecular Weight: 378.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3cc(C)oc3c2)C(C)(C)C)c1

Standard InChI:  InChI=1S/C23H26N2O3/c1-14-9-15(2)11-19(10-14)22(27)25(23(4,5)6)24-21(26)18-8-7-17-12-16(3)28-20(17)13-18/h7-13H,1-6H3,(H,24,26)

Standard InChI Key:  XEEMTOZCOTZEAF-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: 378.47

Molecular Weight (Monoisotopic): 378.1943

AlogP: 4.94

#Rotatable Bonds: 2

Polar Surface Area: 62.55

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.58

CX Basic pKa:

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.64

Np Likeness Score: -0.45

References

1. Huang Z, Liu Y, Li Y, Xiong L, Cui Z, Song H, Liu H, Zhao Q, Wang Q..  (2011)  Synthesis, crystal structures, insecticidal activities, and structure--activity relationships of novel N'-tert-Butyl-N'-substituted-benzoyl-N-[di(octa)hydro]benzofuran{(2,3-dihydro)benzo[1,3]([1,4])dioxine}carbohydrazide derivatives.,  59  (2): [PMID:21175191] [10.1021/jf104196t]

Source

Source(1):

• Scientific Literature