tert-Butyl 2-[2-(3-benzyl-2-oxoquinoxalin-1(2H)-yl)acetamido]-3-phenylpropanoate

ID: ALA3408929

Chembl Id: CHEMBL3408929

PubChem CID: 118731275

Max Phase: Preclinical

Molecular Formula: C30H31N3O4

Molecular Weight: 497.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)C(Cc1ccccc1)NC(=O)Cn1c(=O)c(Cc2ccccc2)nc2ccccc21

Standard InChI:  InChI=1S/C30H31N3O4/c1-30(2,3)37-29(36)25(19-22-14-8-5-9-15-22)32-27(34)20-33-26-17-11-10-16-23(26)31-24(28(33)35)18-21-12-6-4-7-13-21/h4-17,25H,18-20H2,1-3H3,(H,32,34)

Standard InChI Key:  MAUGMWIORXNTIA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3408929

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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: 497.60

Molecular Weight (Monoisotopic): 497.2315

AlogP: 4.06

#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: 12.14

CX Basic pKa: 0.76

CX LogP: 4.73

CX LogD: 4.72

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.37

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]

2. Ayoup MS, Abu-Serie MM, Awad LF, Teleb M, Ragab HM, Amer A..  (2021)  Halting colorectal cancer metastasis via novel dual nanomolar MMP-9/MAO-A quinoxaline-based inhibitors; design, synthesis, and evaluation.,  222  [PMID:34116327] [10.1016/j.ejmech.2021.113558]

Source

Source(1):

• Scientific Literature