1-(4-(3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydro-1H-imidazo[4,5-c]quinolin-1-yl)phenyl)cyclopropanecarbonitrile

ID: ALA3354566

PubChem CID: 11979157

Max Phase: Preclinical

Molecular Formula: C30H21N5O

Molecular Weight: 467.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1c(=O)n(-c2ccc(C3(C#N)CC3)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21

Standard InChI:  InChI=1S/C30H21N5O/c1-34-27-17-33-26-11-6-19(21-14-20-4-2-3-5-25(20)32-16-21)15-24(26)28(27)35(29(34)36)23-9-7-22(8-10-23)30(18-31)12-13-30/h2-11,14-17H,12-13H2,1H3

Standard InChI Key:  MPZUHFMONDTNMH-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3354566

   1-[4-(3-Methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]cyclopropane-1-carbonitrile

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 467.53

Molecular Weight (Monoisotopic): 467.1746

AlogP: 5.65

#Rotatable Bonds: 3

Polar Surface Area: 76.50

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.07

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -0.87

References

1. Mountford SJ, Zheng Z, Sundaram K, Jennings IG, Hamilton JR, Thompson PE..  (2015)  Class II but Not Second Class-Prospects for the Development of Class II PI3K Inhibitors.,  6  (1): [PMID:25589915] [10.1021/ml500354e]

Source

Source(1):

• Scientific Literature