4-(3,4-dimethoxyphenyl)-6-(quinoline-3-yl)quinazoline

ID: ALA4475622

PubChem CID: 25057242

Max Phase: Preclinical

Molecular Formula: C25H19N3O2

Molecular Weight: 393.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ncnc3ccc(-c4cnc5ccccc5c4)cc23)cc1OC

Standard InChI:  InChI=1S/C25H19N3O2/c1-29-23-10-8-18(13-24(23)30-2)25-20-12-16(7-9-22(20)27-15-28-25)19-11-17-5-3-4-6-21(17)26-14-19/h3-15H,1-2H3

Standard InChI Key:  FCCLVMAOXQVMPJ-UHFFFAOYSA-N

Molfile:  

 
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    8.3972  -22.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3874  -20.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6713  -19.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9565  -20.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627  -20.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6671  -18.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3790  -18.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001  -19.6639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0973  -18.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 29  1  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4475622

   4-(3,4-Dimethoxyphenyl)-6-quinolin-3-ylquinazoline

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: 393.45

Molecular Weight (Monoisotopic): 393.1477

AlogP: 5.53

#Rotatable Bonds: 4

Polar Surface Area: 57.13

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.05

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -0.72

References

1. Hoegenauer K, Soldermann N, Stauffer F, Furet P, Graveleau N, Smith AB, Hebach C, Hollingworth GJ, Lewis I, Gutmann S, Rummel G, Knapp M, Wolf RM, Blanz J, Feifel R, Burkhart C, Zécri F..  (2016)  Discovery and Pharmacological Characterization of Novel Quinazoline-Based PI3K Delta-Selective Inhibitors.,  7  (8): [PMID:27563400] [10.1021/acsmedchemlett.6b00119]

Source

Source(1):

• Scientific Literature