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

ID: ALA4562996

Chembl Id: CHEMBL4562996

PubChem CID: 72194549

Max Phase: Preclinical

Molecular Formula: C23H26ClN5O

Molecular Weight: 423.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(CCOc2cccc(Nc3nccc(-c4ccc(Cl)cc4)n3)c2)CC1

Standard InChI:  InChI=1S/C23H26ClN5O/c1-28-11-13-29(14-12-28)15-16-30-21-4-2-3-20(17-21)26-23-25-10-9-22(27-23)18-5-7-19(24)8-6-18/h2-10,17H,11-16H2,1H3,(H,25,26,27)

Standard InChI Key:  XIJYZNBVXZTGOP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4562996

   4-(4-chlorophenyl)-N-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrimidin-2-amine

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: 423.95

Molecular Weight (Monoisotopic): 423.1826

AlogP: 4.17

#Rotatable Bonds: 7

Polar Surface Area: 53.52

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.89

CX Basic pKa: 7.86

CX LogP: 4.51

CX LogD: 3.92

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.62

Np Likeness Score: -1.76

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