N-(2-(dimethylamino)quinolin-6-yl)-3-(quinolin-8-yl)acrylamide

ID: ALA4753650

Chembl Id: CHEMBL4753650

PubChem CID: 162653902

Max Phase: Preclinical

Molecular Formula: C23H20N4O

Molecular Weight: 368.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc2cc(NC(=O)/C=C/c3cccc4cccnc34)ccc2n1

Standard InChI:  InChI=1S/C23H20N4O/c1-27(2)21-12-8-18-15-19(10-11-20(18)26-21)25-22(28)13-9-17-6-3-5-16-7-4-14-24-23(16)17/h3-15H,1-2H3,(H,25,28)/b13-9+

Standard InChI Key:  XHDDZEFONBUSFW-UKTHLTGXSA-N

Alternative Forms

1. Parent:

   

   ALA4753650

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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: 368.44

Molecular Weight (Monoisotopic): 368.1637

AlogP: 4.50

#Rotatable Bonds: 4

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: 5.82

CX LogP: 4.59

CX LogD: 4.58

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -1.40

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