(R)-N-(E)-4'-Benzoyloxy-3-phenylprop-2-enoicserine(benzoyl)cyclohexylamine

ID: ALA3765026

Chembl Id: CHEMBL3765026

PubChem CID: 127042926

Max Phase: Preclinical

Molecular Formula: C32H32N2O6

Molecular Weight: 540.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(OC(=O)c2ccccc2)cc1)N[C@H](COC(=O)c1ccccc1)C(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C32H32N2O6/c35-29(21-18-23-16-19-27(20-17-23)40-32(38)25-12-6-2-7-13-25)34-28(30(36)33-26-14-8-3-9-15-26)22-39-31(37)24-10-4-1-5-11-24/h1-2,4-7,10-13,16-21,26,28H,3,8-9,14-15,22H2,(H,33,36)(H,34,35)/b21-18+/t28-/m1/s1

Standard InChI Key:  QERLABTUMHYNLY-BFKDBJQSSA-N

Alternative Forms

1. Parent:

   

   ALA3765026

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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

Calculated Properties

Molecular Weight: 540.62

Molecular Weight (Monoisotopic): 540.2260

AlogP: 4.71

#Rotatable Bonds: 10

Polar Surface Area: 110.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.24

CX Basic pKa: ┄

CX LogP: 5.93

CX LogD: 5.93

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -0.30

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