tert-Butyl 2-[2-(3-benzyl-2-oxo-2H-quinoxalin-1-yl)-acetylamino]-4-methyl-pentanoate

ID: ALA3408928

Chembl Id: CHEMBL3408928

PubChem CID: 118731274

Max Phase: Preclinical

Molecular Formula: C27H33N3O4

Molecular Weight: 463.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC(NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21)C(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C27H33N3O4/c1-18(2)15-22(26(33)34-27(3,4)5)29-24(31)17-30-23-14-10-9-13-20(23)28-21(25(30)32)16-19-11-7-6-8-12-19/h6-14,18,22H,15-17H2,1-5H3,(H,29,31)

Standard InChI Key:  RJSAVGVDLIJRKJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3408928

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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: 463.58

Molecular Weight (Monoisotopic): 463.2471

AlogP: 3.86

#Rotatable Bonds: 8

Polar Surface Area: 90.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.22

CX Basic pKa: 0.76

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.51

Np Likeness Score: -0.82

References

1. Khattab SN, Abdel Moneim SA, Bekhit AA, El Massry AM, Hassan SY, El-Faham A, Ali Ahmed HE, Amer A..  (2015)  Exploring new selective 3-benzylquinoxaline-based MAO-A inhibitors: design, synthesis, biological evaluation and docking studies.,  93  [PMID:25707011] [10.1016/j.ejmech.2015.02.020]

Source

Source(1):

• Scientific Literature