(3-(2-(1H-indol-3-yl)ethoxy)-4-((S)-2-amino-3-phenylpropanamido)benzoyl)-L-leucine

ID: ALA5275568

Chembl Id: CHEMBL5275568

Max Phase: Preclinical

Molecular Formula: C32H36N4O5

Molecular Weight: 556.66

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NC(=O)c1ccc(NC(=O)[C@@H](N)Cc2ccccc2)c(OCCc2c[nH]c3ccccc23)c1)C(=O)O

Standard InChI:  InChI=1S/C32H36N4O5/c1-20(2)16-28(32(39)40)36-30(37)22-12-13-27(35-31(38)25(33)17-21-8-4-3-5-9-21)29(18-22)41-15-14-23-19-34-26-11-7-6-10-24(23)26/h3-13,18-20,25,28,34H,14-17,33H2,1-2H3,(H,35,38)(H,36,37)(H,39,40)/t25-,28-/m0/s1

Standard InChI Key:  FBVRHWCUCJADGU-LSYYVWMOSA-N

Alternative Forms

1. Parent:

   

   ALA5275568

   ---

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: 556.66

Molecular Weight (Monoisotopic): 556.2686

AlogP: 4.53

#Rotatable Bonds: 13

Polar Surface Area: 146.54

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.46

CX Basic pKa: 8.00

CX LogP: 2.58

CX LogD: 2.49

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: -0.37

References

1. Algar S, Martín-Martínez M, González-Muñiz R..  (2021)  Evolution in non-peptide α-helix mimetics on the road to effective protein-protein interaction modulators.,  211  [PMID:33423841] [10.1016/j.ejmech.2020.113015]

Source

Source(1):

• Scientific Literature