(4-methylpiperazin-1-yl)(3-(6-(quinoline-3-yl)quinazolin-4-yl)phenyl)methanone

ID: ALA4437791

Chembl Id: CHEMBL4437791

PubChem CID: 155512529

Max Phase: Preclinical

Molecular Formula: C29H25N5O

Molecular Weight: 459.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(C(=O)c2cccc(-c3ncnc4ccc(-c5cnc6ccccc6c5)cc34)c2)CC1

Standard InChI:  InChI=1S/C29H25N5O/c1-33-11-13-34(14-12-33)29(35)23-7-4-6-22(16-23)28-25-17-20(9-10-27(25)31-19-32-28)24-15-21-5-2-3-8-26(21)30-18-24/h2-10,15-19H,11-14H2,1H3

Standard InChI Key:  AOCLEMAZPXBCKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4437791

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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: 459.55

Molecular Weight (Monoisotopic): 459.2059

AlogP: 4.90

#Rotatable Bonds: 3

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.82

CX LogP: 4.41

CX LogD: 4.31

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -1.25

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