ID: ALA4513282

Max Phase: Preclinical

Molecular Formula: C20H22N2O3

Molecular Weight: 338.41

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)c1ccccc1NC(=O)CCN1CCc2ccccc2C1

Standard InChI:  InChI=1S/C20H22N2O3/c1-25-20(24)17-8-4-5-9-18(17)21-19(23)11-13-22-12-10-15-6-2-3-7-16(15)14-22/h2-9H,10-14H2,1H3,(H,21,23)

Standard InChI Key:  JFYMYKHSDMIJPH-UHFFFAOYSA-N

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

Properties

Molecular Weight: 338.41

Molecular Weight (Monoisotopic): 338.1630

AlogP: 2.86

#Rotatable Bonds: 5

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.79

CX Basic pKa: 8.43

CX LogP: 3.76

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.85

Np Likeness Score: -1.29

References

1. Zhu K, Song JL, Tao HR, Cheng ZQ, Jiang CS, Zhang H..  (2018)  Discovery of new potent protein arginine methyltransferase 5 (PRMT5) inhibitors by assembly of key pharmacophores from known inhibitors.,  28  (23-24): [PMID:30366617] [10.1016/j.bmcl.2018.10.026]

2. Fu S, Zheng Q, Zhang D, Lin C, Ouyang L, Zhang J, Chen L..  (2022)  Medicinal chemistry strategies targeting PRMT5 for cancer therapy.,  244  [PMID:36274274] [10.1016/j.ejmech.2022.114842]

Source

Source(1):

• Scientific Literature