N-(2-methoxy-5-(1-(4-methoxybenzyl)-3-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]quinolin-8-yl)pyridin-3-yl)methanesulfonamide

ID: ALA4550603

PubChem CID: 77107927

Max Phase: Preclinical

Molecular Formula: C26H25N5O5S

Molecular Weight: 519.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(Cn2c(=O)n(C)c3cnc4ccc(-c5cnc(OC)c(NS(C)(=O)=O)c5)cc4c32)cc1

Standard InChI:  InChI=1S/C26H25N5O5S/c1-30-23-14-27-21-10-7-17(18-12-22(29-37(4,33)34)25(36-3)28-13-18)11-20(21)24(23)31(26(30)32)15-16-5-8-19(35-2)9-6-16/h5-14,29H,15H2,1-4H3

Standard InChI Key:  KABBATBNPHTWDK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4550603

   N-[2-methoxy-5-[1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxoimidazo[4,5-c]quinolin-8-yl]pyridin-3-yl]methanesulfonamide

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: 519.58

Molecular Weight (Monoisotopic): 519.1576

AlogP: 3.39

#Rotatable Bonds: 7

Polar Surface Area: 117.34

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.78

CX Basic pKa: 3.02

CX LogP: 2.20

CX LogD: 2.07

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.23

References

1. Bahekar R, Dave B, Soman S, Patel D, Chopade R, Funde R, Kumar J, Sachchidanand S, Giri P, Chatterjee A, Mahapatra J, Vyas P, Ghoshdastidar K, Bandyopadhyay D, Desai RC..  (2019)  Discovery of 1,3-dihydro-2H-imidazo[4,5-c]quinolin-2-ones based novel, potent and PI3Kδ selective inhibitors.,  29  (11): [PMID:30975623] [10.1016/j.bmcl.2019.04.007]

Source

Source(1):

• Scientific Literature