N-(2-(diethylamino)-4-methylquinolin-6-yl)-3-(furan-2-yl)-N-methylacrylamide

ID: ALA4757490

Chembl Id: CHEMBL4757490

PubChem CID: 162656802

Max Phase: Preclinical

Molecular Formula: C22H25N3O2

Molecular Weight: 363.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)c1cc(C)c2cc(N(C)C(=O)/C=C/c3ccco3)ccc2n1

Standard InChI:  InChI=1S/C22H25N3O2/c1-5-25(6-2)21-14-16(3)19-15-17(9-11-20(19)23-21)24(4)22(26)12-10-18-8-7-13-27-18/h7-15H,5-6H2,1-4H3/b12-10+

Standard InChI Key:  ZBUHKLKEVAEMGM-ZRDIBKRKSA-N

Alternative Forms

1. Parent:

   

   ALA4757490

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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: 363.46

Molecular Weight (Monoisotopic): 363.1947

AlogP: 4.66

#Rotatable Bonds: 6

Polar Surface Area: 49.58

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.57

CX LogP: 4.58

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: -1.49

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