ID: ALA3233804

Max Phase: Preclinical

Molecular Formula: C27H32N2O2

Molecular Weight: 416.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC[C@@H](NC(=O)C1CCN([C@H](C)c2cccc3ccccc23)CC1)c1ccccc1

Standard InChI:  InChI=1S/C27H32N2O2/c1-20(24-14-8-12-21-9-6-7-13-25(21)24)29-17-15-23(16-18-29)27(30)28-26(19-31-2)22-10-4-3-5-11-22/h3-14,20,23,26H,15-19H2,1-2H3,(H,28,30)/t20-,26-/m1/s1

Standard InChI Key:  WOZLZEADGGHBFH-FQRUVTKNSA-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: 416.57

Molecular Weight (Monoisotopic): 416.2464

AlogP: 5.12

#Rotatable Bonds: 7

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.46

CX Basic pKa: 9.60

CX LogP: 4.55

CX LogD: 2.36

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.58

Np Likeness Score: -1.03

References

1. Báez-Santos YM, Barraza SJ, Wilson MW, Agius MP, Mielech AM, Davis NM, Baker SC, Larsen SD, Mesecar AD..  (2014)  X-ray structural and biological evaluation of a series of potent and highly selective inhibitors of human coronavirus papain-like proteases.,  57  (6): [PMID:24568342] [10.1021/jm401712t]

Source

Source(1):

• Scientific Literature