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

ID: ALA4798544

Chembl Id: CHEMBL4798544

PubChem CID: 162676407

Max Phase: Preclinical

Molecular Formula: C22H24N4O

Molecular Weight: 360.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccccn3)ccc2n1

Standard InChI:  InChI=1S/C22H24N4O/c1-4-26(5-2)21-14-16(3)19-15-18(9-11-20(19)25-21)24-22(27)12-10-17-8-6-7-13-23-17/h6-15H,4-5H2,1-3H3,(H,24,27)/b12-10+

Standard InChI Key:  VGOBORHJXSMGPS-ZRDIBKRKSA-N

Alternative Forms

1. Parent:

   

   ALA4798544

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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: 360.46

Molecular Weight (Monoisotopic): 360.1950

AlogP: 4.44

#Rotatable Bonds: 6

Polar Surface Area: 58.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.58

CX LogP: 4.67

CX LogD: 4.61

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.69

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