2-(6-Amino-4-(trifluoromethyl)pyridin-3-yl)-4-morpholinoN-(pyridin-3-yl)quinazolin-7-amine

ID: ALA3770469

Chembl Id: CHEMBL3770469

PubChem CID: 127029607

Max Phase: Preclinical

Molecular Formula: C23H20F3N7O

Molecular Weight: 467.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3ccc(Nc4cccnc4)cc3n2)cn1

Standard InChI:  InChI=1S/C23H20F3N7O/c24-23(25,26)18-11-20(27)29-13-17(18)21-31-19-10-14(30-15-2-1-5-28-12-15)3-4-16(19)22(32-21)33-6-8-34-9-7-33/h1-5,10-13,30H,6-9H2,(H2,27,29)

Standard InChI Key:  PENFRRVVIDVXBB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3770469

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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: 467.45

Molecular Weight (Monoisotopic): 467.1681

AlogP: 4.27

#Rotatable Bonds: 4

Polar Surface Area: 102.08

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.91

CX LogP: 3.88

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.42

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