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

ID: ALA5181690

Chembl Id: CHEMBL5181690

PubChem CID: 163286285

Max Phase: Preclinical

Molecular Formula: C25H28ClFN6O3

Molecular Weight: 514.99

Names and Identifiers

Canonical SMILES:  COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(F)c4Cl)cc3c21

Standard InChI:  InChI=1S/C25H28ClFN6O3/c1-31(2)10-9-28-24(34)30-19-8-6-16(21(26)22(19)27)15-5-7-18-17(13-15)23-20(14-29-18)32(3)25(35)33(23)11-12-36-4/h5-8,13-14H,9-12H2,1-4H3,(H2,28,30,34)

Standard InChI Key:  FBDHUCLNFFDHTL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181690

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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: 514.99

Molecular Weight (Monoisotopic): 514.1895

AlogP: 3.68

#Rotatable Bonds: 8

Polar Surface Area: 93.42

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.43

CX Basic pKa: 8.51

CX LogP: 2.89

CX LogD: 1.75

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.63

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