1-(2-(3,3-difluoroazetidin-1-yl)ethyl)-3-(4-(1-(2-methoxyethyl)-3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-8-yl)phenyl)urea

ID: ALA5198342

Chembl Id: CHEMBL5198342

PubChem CID: 163286369

Max Phase: Preclinical

Molecular Formula: C26H28F2N6O3

Molecular Weight: 510.55

Names and Identifiers

Canonical SMILES:  COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CC(F)(F)C5)cc4)cc3c21

Standard InChI:  InChI=1S/C26H28F2N6O3/c1-32-22-14-30-21-8-5-18(13-20(21)23(22)34(25(32)36)11-12-37-2)17-3-6-19(7-4-17)31-24(35)29-9-10-33-15-26(27,28)16-33/h3-8,13-14H,9-12,15-16H2,1-2H3,(H2,29,31,35)

Standard InChI Key:  FZXAMCJHGDJPPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198342

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 510.55

Molecular Weight (Monoisotopic): 510.2191

AlogP: 3.27

#Rotatable Bonds: 8

Polar Surface Area: 93.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.54

CX Basic pKa: 3.07

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.43

References

1. Dimitrov T, Anli C, Moschopoulou AA, Kronenberger T, Kudolo M, Geibel C, Schwalm MP, Knapp S, Zender L, Forster M, Laufer S..  (2022)  Development of novel urea-based ATM kinase inhibitors with subnanomolar cellular potency and high kinome selectivity.,  235  [PMID:35325634] [10.1016/j.ejmech.2022.114234]

Source

Source(1):

• Scientific Literature