ID: ALA3765121

Max Phase: Preclinical

Molecular Formula: C26H30N2O5

Molecular Weight: 450.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1/C=C/C(=O)N[C@@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C26H30N2O5/c1-32-23-15-9-8-10-19(23)16-17-24(29)28-22(25(30)27-21-13-6-3-7-14-21)18-33-26(31)20-11-4-2-5-12-20/h2,4-5,8-12,15-17,21-22H,3,6-7,13-14,18H2,1H3,(H,27,30)(H,28,29)/b17-16+/t22-/m0/s1

Standard InChI Key:  KGJFGEGYVWUAGV-QWYDYZLZSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 450.54

Molecular Weight (Monoisotopic): 450.2155

AlogP: 3.50

#Rotatable Bonds: 9

Polar Surface Area: 93.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.47

CX Basic pKa:

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.39

References

1. Konno H, Wakabayashi M, Takanuma D, Saito Y, Akaji K..  (2016)  Design and synthesis of a series of serine derivatives as small molecule inhibitors of the SARS coronavirus 3CL protease.,  24  (6): [PMID:26879854] [10.1016/j.bmc.2016.01.052]

Source

Source(1):

• Scientific Literature