3-((2-(3-Hydroxyphenyl)-4-morpholinoquinazolin-7-yl)amino)picolinonitrile

ID: ALA3770633

Chembl Id: CHEMBL3770633

PubChem CID: 127029601

Max Phase: Preclinical

Molecular Formula: C24H20N6O2

Molecular Weight: 424.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ncccc1Nc1ccc2c(N3CCOCC3)nc(-c3cccc(O)c3)nc2c1

Standard InChI:  InChI=1S/C24H20N6O2/c25-15-22-20(5-2-8-26-22)27-17-6-7-19-21(14-17)28-23(16-3-1-4-18(31)13-16)29-24(19)30-9-11-32-12-10-30/h1-8,13-14,27,31H,9-12H2

Standard InChI Key:  JTXPFAUMBSUOBC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770633

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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: 424.46

Molecular Weight (Monoisotopic): 424.1648

AlogP: 3.85

#Rotatable Bonds: 4

Polar Surface Area: 107.19

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.41

CX Basic pKa: 6.20

CX LogP: 4.35

CX LogD: 4.32

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.51

Np Likeness Score: -1.65

References

1. Peng W, Tu ZC, Long ZJ, Liu Q, Lu G..  (2016)  Discovery of 2-(2-aminopyrimidin-5-yl)-4-morpholino-N-(pyridin-3-yl)quinazolin-7-amines as novel PI3K/mTOR inhibitors and anticancer agents.,  108  [PMID:26731167] [10.1016/j.ejmech.2015.11.038]

Source

Source(1):

• Scientific Literature