4-(4-Chlorophenyl)-N-(3-(2-(4-methylpiperazin-1-yl)-ethoxy)phenyl)-6-morpholinopyrimidin-2-amine

ID: ALA4438092

Chembl Id: CHEMBL4438092

PubChem CID: 147211793

Max Phase: Preclinical

Molecular Formula: C27H33ClN6O2

Molecular Weight: 509.05

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(CCOc2cccc(Nc3nc(-c4ccc(Cl)cc4)cc(N4CCOCC4)n3)c2)CC1

Standard InChI:  InChI=1S/C27H33ClN6O2/c1-32-9-11-33(12-10-32)13-18-36-24-4-2-3-23(19-24)29-27-30-25(21-5-7-22(28)8-6-21)20-26(31-27)34-14-16-35-17-15-34/h2-8,19-20H,9-18H2,1H3,(H,29,30,31)

Standard InChI Key:  CFILYOGDMSZPLI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438092

   ---

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: 509.05

Molecular Weight (Monoisotopic): 508.2354

AlogP: 4.00

#Rotatable Bonds: 8

Polar Surface Area: 65.99

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.04

CX Basic pKa: 7.86

CX LogP: 5.00

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.49

Np Likeness Score: -1.96

References

1. Lee S, Kim DG, Kim K, Kim T, Lim S, Kong H, Kim S, Suh YG..  (2020)  2-Aminophenylpyrimidines as Novel Inhibitors of Aminoacyl-tRNA Synthetase Interacting Multifunctional Protein 2 (AIMP2)-DX2 for Lung Cancer Treatment.,  63  (8): [PMID:32208684] [10.1021/acs.jmedchem.9b01765]

Source

Source(1):

• Scientific Literature