ID: ALA3765089

Max Phase: Preclinical

Molecular Formula: C28H34N2O7

Molecular Weight: 510.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)N[C@H](COC(=O)c2ccccc2)C(=O)NC2CCCCC2)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H34N2O7/c1-34-23-16-19(17-24(35-2)26(23)36-3)14-15-25(31)30-22(27(32)29-21-12-8-5-9-13-21)18-37-28(33)20-10-6-4-7-11-20/h4,6-7,10-11,14-17,21-22H,5,8-9,12-13,18H2,1-3H3,(H,29,32)(H,30,31)/b15-14+/t22-/m1/s1

Standard InChI Key:  WEJVBJYWAKVTSN-JXVRESAISA-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: 510.59

Molecular Weight (Monoisotopic): 510.2366

AlogP: 3.52

#Rotatable Bonds: 11

Polar Surface Area: 112.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.27

CX Basic pKa:

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -0.16

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