3-(benzofuran-6-yl)-N-(2-(diethylamino)-4-methylquinolin-6-yl)acrylamide

ID: ALA4787042

Chembl Id: CHEMBL4787042

PubChem CID: 162667141

Max Phase: Preclinical

Molecular Formula: C25H25N3O2

Molecular Weight: 399.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccc4ccoc4c3)ccc2n1

Standard InChI:  InChI=1S/C25H25N3O2/c1-4-28(5-2)24-14-17(3)21-16-20(9-10-22(21)27-24)26-25(29)11-7-18-6-8-19-12-13-30-23(19)15-18/h6-16H,4-5H2,1-3H3,(H,26,29)/b11-7+

Standard InChI Key:  XJTKERMUPIMOCY-YRNVUSSQSA-N

Alternative Forms

1. Parent:

   

   ALA4787042

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 399.49

Molecular Weight (Monoisotopic): 399.1947

AlogP: 5.79

#Rotatable Bonds: 6

Polar Surface Area: 58.37

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.58

CX LogP: 5.82

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -0.79

References

1. Sun Y,Lu H,Fang X,Xiao S,Yang F,Chen Y,Wang H,Li X,Lu J,Lin H,Luo C,Zhao K,Chen S.  (2021)  Discovery of a novel 53BP1 inhibitor through AlphaScreen-based high-throughput screening.,  34  [PMID:33571875] [10.1016/j.bmc.2021.116054]

Source

Source(1):

• Scientific Literature