4-cyclopropyl-N-(2,4-dimethylphenyl)-1,3-dimethyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

ID: ALA4204052

Chembl Id: CHEMBL4204052

PubChem CID: 142296540

Max Phase: Preclinical

Molecular Formula: C22H25N3O2

Molecular Weight: 363.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)c(C)c1

Standard InChI:  InChI=1S/C22H25N3O2/c1-13-5-9-18(14(2)11-13)23-21(26)16-6-10-19-20(12-16)25(17-7-8-17)15(3)22(27)24(19)4/h5-6,9-12,15,17H,7-8H2,1-4H3,(H,23,26)

Standard InChI Key:  AGXLYDHFSKEGCV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4204052

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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: 363.46

Molecular Weight (Monoisotopic): 363.1947

AlogP: 3.89

#Rotatable Bonds: 3

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.90

Np Likeness Score: -1.27

References

1. Hu J, Wang Y, Li Y, Cao D, Xu L, Song S, Damaneh MS, Li J, Chen Y, Wang X, Chen L, Shen J, Miao Z, Xiong B..  (2018)  Structure-based optimization of a series of selective BET inhibitors containing aniline or indoline groups.,  150  [PMID:29525435] [10.1016/j.ejmech.2018.02.070]

Source

Source(1):

• Scientific Literature