N-((S)-3-Methyl-1-oxo-1-(((S)-1-oxo-1-(((S)-1-oxo-3-((S)-2-oxopyrrolidin-3-yl)propan-2-yl)amino)-3-phenylpropan-2-yl)amino)-butan-2-yl)-1H-indole-2-carboxami

ID: ALA5093941

Chembl Id: CHEMBL5093941

PubChem CID: 145343762

Max Phase: Preclinical

Molecular Formula: C30H35N5O5

Molecular Weight: 545.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O

Standard InChI:  InChI=1S/C30H35N5O5/c1-18(2)26(35-29(39)25-16-20-10-6-7-11-23(20)33-25)30(40)34-24(14-19-8-4-3-5-9-19)28(38)32-22(17-36)15-21-12-13-31-27(21)37/h3-11,16-18,21-22,24,26,33H,12-15H2,1-2H3,(H,31,37)(H,32,38)(H,34,40)(H,35,39)/t21-,22-,24-,26-/m0/s1

Standard InChI Key:  AQHVHFFDFXWGMJ-AAXIEHDTSA-N

Alternative Forms

1. Parent:

   

   ALA5093941

   ---

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: 545.64

Molecular Weight (Monoisotopic): 545.2638

AlogP: 1.86

#Rotatable Bonds: 12

Polar Surface Area: 149.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.28

CX Basic pKa: ┄

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: 0.07

References

1. Dai W, Jochmans D, Xie H, Yang H, Li J, Su H, Chang D, Wang J, Peng J, Zhu L, Nian Y, Hilgenfeld R, Jiang H, Chen K, Zhang L, Xu Y, Neyts J, Liu H..  (2022)  Design, Synthesis, and Biological Evaluation of Peptidomimetic Aldehydes as Broad-Spectrum Inhibitors against Enterovirus and SARS-CoV-2.,  65  (4.0): [PMID:33872498] [10.1021/acs.jmedchem.0c02258]

Source

Source(1):

• Scientific Literature