tert-Butyl 2-[2-(3-benzyl-2-oxoquinoxalin-1(2H)-yl)acetamido]-3-(4-tert-butoxyphenyl)propanoate

ID: ALA3408930

Chembl Id: CHEMBL3408930

PubChem CID: 118731276

Max Phase: Preclinical

Molecular Formula: C34H39N3O5

Molecular Weight: 569.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)C(Cc1ccc(OC(C)(C)C)cc1)NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21

Standard InChI:  InChI=1S/C34H39N3O5/c1-33(2,3)41-25-18-16-24(17-19-25)21-28(32(40)42-34(4,5)6)36-30(38)22-37-29-15-11-10-14-26(29)35-27(31(37)39)20-23-12-8-7-9-13-23/h7-19,28H,20-22H2,1-6H3,(H,36,38)

Standard InChI Key:  CAKAMPHWANGNCA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3408930

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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: 569.70

Molecular Weight (Monoisotopic): 569.2890

AlogP: 5.23

#Rotatable Bonds: 9

Polar Surface Area: 99.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.13

CX Basic pKa: 0.76

CX LogP: 5.62

CX LogD: 5.62

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.28

Np Likeness Score: -0.76

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