2-Methoxy-N-{4-[2-(2-methyl-2-phenethyl-benzo[1,3]dioxol-5-ylcarbamoyl)-ethyl]-phenyl}-benzamide

ID: ALA309694

Chembl Id: CHEMBL309694

PubChem CID: 44460283

Max Phase: Preclinical

Molecular Formula: C33H32N2O5

Molecular Weight: 536.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1C(=O)Nc1ccc(CCC(=O)Nc2ccc3c(c2)OC(C)(CCc2ccccc2)O3)cc1

Standard InChI:  InChI=1S/C33H32N2O5/c1-33(21-20-23-8-4-3-5-9-23)39-29-18-17-26(22-30(29)40-33)34-31(36)19-14-24-12-15-25(16-13-24)35-32(37)27-10-6-7-11-28(27)38-2/h3-13,15-18,22H,14,19-21H2,1-2H3,(H,34,36)(H,35,37)

Standard InChI Key:  ASGFOXJFULBAQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA309694

   2-methoxy-N-[4-[3-[[2-methyl-2-(2-phenylethyl)-1,3-benzodioxol-5-yl]amino]-3-oxopropyl]phenyl]benzamide

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: 536.63

Molecular Weight (Monoisotopic): 536.2311

AlogP: 6.64

#Rotatable Bonds: 10

Polar Surface Area: 85.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.74

CX LogD: 6.74

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -0.77

References

1. Simpson J, Forrester R, Tisdale MJ, Billington DC, Rathbone DL..  (2003)  Effect of catechol derivatives on cell growth and lipoxygenase activity.,  13  (15): [PMID:12852938] [10.1016/s0960-894x(03)00528-6]

Source

Source(1):

• Scientific Literature