7-(3,5-Dimethylisoxazol-4-yl)-8-methoxy-N,N-dimethyl-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-imidazo[4,5-c]quinoline

ID: ALA4874356

PubChem CID: 66571468

Max Phase: Preclinical

Molecular Formula: C24H29N5O3

Molecular Weight: 435.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(N(C)C)n(CC3CCOCC3)c12

Standard InChI:  InChI=1S/C24H29N5O3/c1-14-22(15(2)32-27-14)18-10-19-17(11-21(18)30-5)23-20(12-25-19)26-24(28(3)4)29(23)13-16-6-8-31-9-7-16/h10-12,16H,6-9,13H2,1-5H3

Standard InChI Key:  HCEZPGCCFZDDQO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874356

   7-(3,5-dimethylisoxazol-4-yl)-8-methoxy-N,N-dimethyl-1-((tetrahydro-2H-pyran-4-yl)methyl)-1H-imidazo[4,5-c]quinolin-2-amine

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: 435.53

Molecular Weight (Monoisotopic): 435.2270

AlogP: 4.36

#Rotatable Bonds: 5

Polar Surface Area: 78.44

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.46

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.89

References

1. Jones KL, Beaumont DM, Bernard SG, Bit RA, Campbell SP, Chung CW, Cutler L, Demont EH, Dennis K, Gordon L, Gray JR, Haase MV, Lewis AJ, McCleary S, Mitchell DJ, Moore SM, Parr N, Robb OJ, Smithers N, Soden PE, Suckling CJ, Taylor S, Walker AL, Watson RJ, Prinjha RK..  (2021)  Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression.,  64  (16.0): [PMID:34387088] [10.1021/acs.jmedchem.1c00855]

Source

Source(1):

• Scientific Literature