3-(furan-2-yl)-N-(4-methyl-2-(piperidin-1-yl)quinolin-6-yl)acrylamide

ID: ALA4743203

Chembl Id: CHEMBL4743203

PubChem CID: 6248311

Max Phase: Preclinical

Molecular Formula: C22H23N3O2

Molecular Weight: 361.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCCCC2)nc2ccc(NC(=O)/C=C/c3ccco3)cc12

Standard InChI:  InChI=1S/C22H23N3O2/c1-16-14-21(25-11-3-2-4-12-25)24-20-9-7-17(15-19(16)20)23-22(26)10-8-18-6-5-13-27-18/h5-10,13-15H,2-4,11-12H2,1H3,(H,23,26)/b10-8+

Standard InChI Key:  QQWQQZMOIXWVEI-CSKARUKUSA-N

Alternative Forms

1. Parent:

   

   ALA4743203

   (2E)-3-(Furan-2-YL)-N-[4-methyl-2-(piperidin-1-YL)quinolin-6-YL]prop-2-enamide

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: 361.45

Molecular Weight (Monoisotopic): 361.1790

AlogP: 4.78

#Rotatable Bonds: 4

Polar Surface Area: 58.37

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: 4.85

CX LogD: 4.79

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.75

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