methyl 4-(((2S,4R)-6-(3-acetamidophenyl)-1-acetyl-2-methyl-1,2,3,4-tetrahydroquinolin-4-yl)amino)benzoate

ID: ALA5269983

Chembl Id: CHEMBL5269983

Max Phase: Preclinical

Molecular Formula: C28H29N3O4

Molecular Weight: 471.56

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4cccc(NC(C)=O)c4)cc32)cc1

Standard InChI:  InChI=1S/C28H29N3O4/c1-17-14-26(30-23-11-8-20(9-12-23)28(34)35-4)25-16-22(10-13-27(25)31(17)19(3)33)21-6-5-7-24(15-21)29-18(2)32/h5-13,15-17,26,30H,14H2,1-4H3,(H,29,32)/t17-,26+/m0/s1

Standard InChI Key:  WEQSOZXIXPNDJW-MRDQGFSESA-N

Alternative Forms

1. Parent:

   

   ALA5269983

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 471.56

Molecular Weight (Monoisotopic): 471.2158

AlogP: 5.40

#Rotatable Bonds: 5

Polar Surface Area: 87.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.15

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.49

Np Likeness Score: -0.76

References

1. Tang P, Zhang J, Liu J, Chiang CM, Ouyang L..  (2021)  Targeting Bromodomain and Extraterminal Proteins for Drug Discovery: From Current Progress to Technological Development.,  64  (5.0): [PMID:33616410] [10.1021/acs.jmedchem.0c01487]

2. Fu Y, Zhang Y, Sun H..  (2021)  Progress in the development of domain selective inhibitors of the bromo and extra terminal domain family (BET) proteins.,  226  [PMID:34547507] [10.1016/j.ejmech.2021.113853]

Source

Source(1):

• Scientific Literature