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

ID: ALA5181829

Chembl Id: CHEMBL5181829

PubChem CID: 163286301

Max Phase: Preclinical

Molecular Formula: C25H29FN6O3

Molecular Weight: 480.54

Names and Identifiers

Canonical SMILES:  COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)NCCN(C)C)c(F)c4)cc3c21

Standard InChI:  InChI=1S/C25H29FN6O3/c1-30(2)10-9-27-24(33)29-21-8-6-17(14-19(21)26)16-5-7-20-18(13-16)23-22(15-28-20)31(3)25(34)32(23)11-12-35-4/h5-8,13-15H,9-12H2,1-4H3,(H2,27,29,33)

Standard InChI Key:  LDAMATOMTKLLAD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181829

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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: 480.54

Molecular Weight (Monoisotopic): 480.2285

AlogP: 3.02

#Rotatable Bonds: 8

Polar Surface Area: 93.42

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.52

CX Basic pKa: 8.51

CX LogP: 2.28

CX LogD: 1.14

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -1.80

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