(2S,4R)-N-((S)-1-(((S)-1-(1H-imidazol-4-yl)-3-oxopropan-2-yl)amino)-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl)-4-(tert-butoxy)pyrrolidine-2-carboxamide

ID: ALA5276189

Chembl Id: CHEMBL5276189

Max Phase: Preclinical

Molecular Formula: C21H31N7O4

Molecular Weight: 445.52

Names and Identifiers

Canonical SMILES:  CC(C)(C)O[C@H]1CN[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@H](C=O)Cc2c[nH]cn2)C1

Standard InChI:  InChI=1S/C21H31N7O4/c1-21(2,3)32-16-6-17(24-9-16)19(30)28-18(5-14-8-23-12-26-14)20(31)27-15(10-29)4-13-7-22-11-25-13/h7-8,10-12,15-18,24H,4-6,9H2,1-3H3,(H,22,25)(H,23,26)(H,27,31)(H,28,30)/t15-,16+,17-,18-/m0/s1

Standard InChI Key:  FESAIYIBLWRDRZ-MHORFTMASA-N

Alternative Forms

1. Parent:

   

   ALA5276189

   ---

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: 445.52

Molecular Weight (Monoisotopic): 445.2438

AlogP: -0.37

#Rotatable Bonds: 10

Polar Surface Area: 153.89

Molecular Species: BASE

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.84

CX Basic pKa: 8.64

CX LogP: -1.64

CX LogD: -3.00

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.31

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