2-(2-Aminopyrimidin-5-yl)-4-morpholino-N-(pyridin-3-yl)quinazolin-8-amine

ID: ALA3771348

Chembl Id: CHEMBL3771348

PubChem CID: 127029599

Max Phase: Preclinical

Molecular Formula: C21H20N8O

Molecular Weight: 400.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ncc(-c2nc(N3CCOCC3)c3cccc(Nc4cccnc4)c3n2)cn1

Standard InChI:  InChI=1S/C21H20N8O/c22-21-24-11-14(12-25-21)19-27-18-16(20(28-19)29-7-9-30-10-8-29)4-1-5-17(18)26-15-3-2-6-23-13-15/h1-6,11-13,26H,7-10H2,(H2,22,24,25)

Standard InChI Key:  NOVWLPOJFLDBJG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3771348

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Associated Targets(Human)

A-431 (6446 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 400.45Molecular Weight (Monoisotopic): 400.1760AlogP: 2.64#Rotatable Bonds: 4
Polar Surface Area: 114.97Molecular Species: NEUTRALHBA: 9HBD: 2
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 5.43CX LogP: 2.26CX LogD: 2.26
Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.53Np Likeness Score: -1.60

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