tert-butyl (2-(((S)-1-(((S)-1-(1H-imidazol-4-yl)-3-oxopropan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-2-oxoethyl)carbamate

ID: ALA5291013

Chembl Id: CHEMBL5291013

Max Phase: Preclinical

Molecular Formula: C22H29N5O5

Molecular Weight: 443.50

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1c[nH]cn1

Standard InChI:  InChI=1S/C22H29N5O5/c1-22(2,3)32-21(31)24-12-19(29)27-18(9-15-7-5-4-6-8-15)20(30)26-17(13-28)10-16-11-23-14-25-16/h4-8,11,13-14,17-18H,9-10,12H2,1-3H3,(H,23,25)(H,24,31)(H,26,30)(H,27,29)/t17-,18-/m0/s1

Standard InChI Key:  SYSFJLSWEUVDHF-ROUUACIJSA-N

Alternative Forms

1. Parent:

   

   ALA5291013

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 443.50

Molecular Weight (Monoisotopic): 443.2169

AlogP: 0.89

#Rotatable Bonds: 10

Polar Surface Area: 142.28

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.94

CX Basic pKa: 6.54

CX LogP: 0.34

CX LogD: 0.29

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.40

Np Likeness Score: -0.30

References

1. Di Micco S, Rahimova R, Sala M, Scala MC, Vivenzio G, Musella S, Andrei G, Remans K, Mammri L, Snoeck R, Bifulco G, Di Matteo F, Vestuto V, Campiglia P, Márquez JA, Fasano A..  (2022)  Rational design of the zonulin inhibitor AT1001 derivatives as potential anti SARS-CoV-2.,  244  [PMID:36332548] [10.1016/j.ejmech.2022.114857]

Source

Source(1):

• Scientific Literature