N-(3-(8-acetamidoquinolin-4-yl)-4-methylphenyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide

ID: ALA3087524

PubChem CID: 76335290

Max Phase: Preclinical

Molecular Formula: C27H23N3O4

Molecular Weight: 453.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1cccc2c(-c3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)ccnc12

Standard InChI:  InChI=1S/C27H23N3O4/c1-16-6-8-19(30-27(32)18-7-9-24-25(14-18)34-13-12-33-24)15-22(16)20-10-11-28-26-21(20)4-3-5-23(26)29-17(2)31/h3-11,14-15H,12-13H2,1-2H3,(H,29,31)(H,30,32)

Standard InChI Key:  RVLWKMXHZOCOIO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3087524

   N-[3-(8-acetamidoquinolin-4-yl)-4-methylphenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

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: 453.50

Molecular Weight (Monoisotopic): 453.1689

AlogP: 5.19

#Rotatable Bonds: 4

Polar Surface Area: 89.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.48

CX Basic pKa: 3.43

CX LogP: 4.13

CX LogD: 4.13

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.12

References

1. Koh EJ, El-Gamal MI, Oh CH, Lee SH, Sim T, Kim G, Choi HS, Hong JH, Lee SG, Yoo KH..  (2013)  New diarylamides and diarylureas possessing 8-amino(acetamido)quinoline scaffold: synthesis, antiproliferative activities against melanoma cell lines, kinase inhibition, and in silico studies.,  70  [PMID:24128410] [10.1016/j.ejmech.2013.06.060]

Source

Source(1):

• Scientific Literature