N2-[4-(benzofuran-2-yl)phenyl]-N4-(4-methoxyphenyl)-6-methyl-pyrimidine-2,4-diamine

ID: ALA5219342

Chembl Id: CHEMBL5219342

PubChem CID: 168299406

Max Phase: Preclinical

Molecular Formula: C26H22N4O2

Molecular Weight: 422.49

Names and Identifiers

Canonical SMILES:  COc1ccc(Nc2cc(C)nc(Nc3ccc(-c4cc5ccccc5o4)cc3)n2)cc1

Standard InChI:  InChI=1S/C26H22N4O2/c1-17-15-25(28-20-11-13-22(31-2)14-12-20)30-26(27-17)29-21-9-7-18(8-10-21)24-16-19-5-3-4-6-23(19)32-24/h3-16H,1-2H3,(H2,27,28,29,30)

Standard InChI Key:  MOZKZRLOVLUQOM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5219342

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 422.49

Molecular Weight (Monoisotopic): 422.1743

AlogP: 6.69

#Rotatable Bonds: 6

Polar Surface Area: 72.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.00

CX Basic pKa: 5.20

CX LogP: 5.90

CX LogD: 5.90

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -0.80

References

1. Yang G, Li Y, Zhao Y, Ouyang L, Chen Y, Liu B, Liu J..  (2021)  Targeting Atg4B for cancer therapy: Chemical mediators.,  209  [PMID:33077263] [10.1016/j.ejmech.2020.112917]

Source

Source(1):

• Scientific Literature