N-(2-(dimethylamino)-4-methylquinolin-6-yl)-3-(furan-2-yl)acrylamide

ID: ALA4740162

Chembl Id: CHEMBL4740162

PubChem CID: 162644994

Max Phase: Preclinical

Molecular Formula: C19H19N3O2

Molecular Weight: 321.38

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H19N3O2/c1-13-11-18(22(2)3)21-17-8-6-14(12-16(13)17)20-19(23)9-7-15-5-4-10-24-15/h4-12H,1-3H3,(H,20,23)/b9-7+

Standard InChI Key:  POLVCVWZSCRFAO-VQHVLOKHSA-N

Alternative Forms

1. Parent:

   

   ALA4740162

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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: 321.38

Molecular Weight (Monoisotopic): 321.1477

AlogP: 3.85

#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: 6.64

CX LogP: 4.00

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.65

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