ID: ALA2230238

Max Phase: Preclinical

Molecular Formula: C21H24N2O4

Molecular Weight: 368.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)cc(C(=O)N(NC(=O)c2cccc3c2OCO3)C(C)(C)C)c1

Standard InChI:  InChI=1S/C21H24N2O4/c1-13-9-14(2)11-15(10-13)20(25)23(21(3,4)5)22-19(24)16-7-6-8-17-18(16)27-12-26-17/h6-11H,12H2,1-5H3,(H,22,24)

Standard InChI Key:  LNWOMPGTGUMBSU-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: 368.43

Molecular Weight (Monoisotopic): 368.1736

AlogP: 3.62

#Rotatable Bonds: 2

Polar Surface Area: 67.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.64

CX Basic pKa:

CX LogP: 4.02

CX LogD: 4.00

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -0.59

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