1-(2-(azetidin-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: ALA5170132

Chembl Id: CHEMBL5170132

PubChem CID: 163286352

Max Phase: Preclinical

Molecular Formula: C26H30N6O3

Molecular Weight: 474.57

Names and Identifiers

Canonical SMILES:  COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN5CCC5)cc4)cc3c21

Standard InChI:  InChI=1S/C26H30N6O3/c1-30-23-17-28-22-9-6-19(16-21(22)24(23)32(26(30)34)14-15-35-2)18-4-7-20(8-5-18)29-25(33)27-10-13-31-11-3-12-31/h4-9,16-17H,3,10-15H2,1-2H3,(H2,27,29,33)

Standard InChI Key:  OLKSCWBVRFPFNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5170132

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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: 474.57

Molecular Weight (Monoisotopic): 474.2379

AlogP: 3.03

#Rotatable Bonds: 8

Polar Surface Area: 93.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.54

CX Basic pKa: 7.59

CX LogP: 2.03

CX LogD: 1.62

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.41

Np Likeness Score: -1.66

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