(4-(4-(4-(isobutylamino)-N-(naphthalen-2-ylmethyl)benzamido)-N-(2-methylbutyl)benzamido)benzoyl)-L-alloisoleucine

ID: ALA5281286

Chembl Id: CHEMBL5281286

Max Phase: Preclinical

Molecular Formula: C47H54N4O5

Molecular Weight: 754.97

Names and Identifiers

Canonical SMILES:  CCC(C)CN(C(=O)c1ccc(N(Cc2ccc3ccccc3c2)C(=O)c2ccc(NCC(C)C)cc2)cc1)c1ccc(C(=O)N[C@H](C(=O)O)C(C)CC)cc1

Standard InChI:  InChI=1S/C47H54N4O5/c1-7-32(5)29-50(41-23-17-36(18-24-41)44(52)49-43(47(55)56)33(6)8-2)45(53)38-19-25-42(26-20-38)51(30-34-13-14-35-11-9-10-12-39(35)27-34)46(54)37-15-21-40(22-16-37)48-28-31(3)4/h9-27,31-33,43,48H,7-8,28-30H2,1-6H3,(H,49,52)(H,55,56)/t32?,33?,43-/m0/s1

Standard InChI Key:  HXYKPFOMUYIRKH-YOTOZBBHSA-N

Alternative Forms

1. Parent:

   

   ALA5281286

   ---

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: 754.97

Molecular Weight (Monoisotopic): 754.4094

AlogP: 9.68

#Rotatable Bonds: 17

Polar Surface Area: 119.05

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.37

CX Basic pKa: 3.99

CX LogP: 8.72

CX LogD: 6.12

Aromatic Rings: 5

Heavy Atoms: 56

QED Weighted: 0.09

Np Likeness Score: -0.70

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