(Z)-2-(4-tert-Buthylbenzylidene)-4,6-dimethoxy-2,3-dihydro-1H-indol-3-one

ID: ALA1213855

Chembl Id: CHEMBL1213855

PubChem CID: 49863653

Max Phase: Preclinical

Molecular Formula: C21H23NO3

Molecular Weight: 337.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(c(OC)c1)C(=O)/C(=C/c1ccc(C(C)(C)C)cc1)N2

Standard InChI:  InChI=1S/C21H23NO3/c1-21(2,3)14-8-6-13(7-9-14)10-17-20(23)19-16(22-17)11-15(24-4)12-18(19)25-5/h6-12,22H,1-5H3/b17-10-

Standard InChI Key:  BQMJKMAICDRELB-YVLHZVERSA-N

Alternative Forms

1. Parent:

   

   ALA1213855

   (2Z)-2-[(4-tert-butylphenyl)methylidene]-4,6-dimethoxy-1H-indol-3-one

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

Calculated Properties

Molecular Weight: 337.42

Molecular Weight (Monoisotopic): 337.1678

AlogP: 4.65

#Rotatable Bonds: 3

Polar Surface Area: 47.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.31

CX Basic pKa:

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -0.15

References

1. Souard F, Okombi S, Beney C, Chevalley S, Valentin A, Boumendjel A..  (2010)  1-Azaaurones derived from the naturally occurring aurones as potential antimalarial drugs.,  18  (15): [PMID:20630767] [10.1016/j.bmc.2010.06.008]

2. Sui G, Li T, Zhang B, Wang R, Hao H, Zhou W..  (2021)  Recent advances on synthesis and biological activities of aurones.,  29  [PMID:33271454] [10.1016/j.bmc.2020.115895]

Source

Source(1):

• Scientific Literature