(S)-2-(2-([1,1'-biphenyl]-4-yl)acetamido)-N-((1R,2R)-2-(benzyloxy)-1-cyanopropyl)-3-(3-bromophenyl)propanamide

ID: ALA4742887

Chembl Id: CHEMBL4742887

PubChem CID: 162645524

Max Phase: Preclinical

Molecular Formula: C34H32BrN3O3

Molecular Weight: 610.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Br)c1)NC(=O)Cc1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C34H32BrN3O3/c1-24(41-23-26-9-4-2-5-10-26)32(22-36)38-34(40)31(20-27-11-8-14-30(35)19-27)37-33(39)21-25-15-17-29(18-16-25)28-12-6-3-7-13-28/h2-19,24,31-32H,20-21,23H2,1H3,(H,37,39)(H,38,40)/t24-,31+,32-/m1/s1

Standard InChI Key:  GHXSRNDWXMXOLF-AVCZWDQHSA-N

Alternative Forms

1. Parent:

   

   ALA4742887

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 610.55

Molecular Weight (Monoisotopic): 609.1627

AlogP: 6.00

#Rotatable Bonds: 12

Polar Surface Area: 91.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.52

CX Basic pKa: ┄

CX LogP: 6.41

CX LogD: 6.41

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.21

Np Likeness Score: -0.46

References

1. Cianni L,Rocho FDR,Bonatto V,Martins FCP,Lameira J,Leitão A,Montanari CA,Shamim A.  (2021)  Design, synthesis and stepwise optimization of nitrile-based inhibitors of cathepsins B and L.,  29  [PMID:33254069] [10.1016/j.bmc.2020.115827]

Source

Source(1):

• Scientific Literature