ID: ALA3763330

Max Phase: Preclinical

Molecular Formula: C27H32N2O6

Molecular Weight: 480.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)N[C@H](COC(=O)c2ccccc2)C(=O)NC2CCCCC2)cc(OC)c1

Standard InChI:  InChI=1S/C27H32N2O6/c1-33-22-15-19(16-23(17-22)34-2)13-14-25(30)29-24(26(31)28-21-11-7-4-8-12-21)18-35-27(32)20-9-5-3-6-10-20/h3,5-6,9-10,13-17,21,24H,4,7-8,11-12,18H2,1-2H3,(H,28,31)(H,29,30)/b14-13+/t24-/m1/s1

Standard InChI Key:  NFZTVYWPCLQQIS-XIQMRYHBSA-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: 480.56

Molecular Weight (Monoisotopic): 480.2260

AlogP: 3.51

#Rotatable Bonds: 10

Polar Surface Area: 102.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.36

CX Basic pKa:

CX LogP: 3.95

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.40

Np Likeness Score: -0.28

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