(S)-4-((S)-2-((S)-2-(5-Chloro-1H-indole-2-carboxamido)-3-(naphthalen-2-yl)propanamido)-3-(2H-tetrazol-5-yl)propanamido)-5-oxo-5-((4-(trifluoromethoxy)phenyl)amino)pentanoic Acid

ID: ALA4451478

Chembl Id: CHEMBL4451478

PubChem CID: 155522143

Max Phase: Preclinical

Molecular Formula: C38H33ClF3N9O7

Molecular Weight: 820.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)CC[C@H](NC(=O)[C@H](Cc1nn[nH]n1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1cc2cc(Cl)ccc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C38H33ClF3N9O7/c39-24-7-12-27-23(17-24)18-30(44-27)36(56)46-29(16-20-5-6-21-3-1-2-4-22(21)15-20)35(55)47-31(19-32-48-50-51-49-32)37(57)45-28(13-14-33(52)53)34(54)43-25-8-10-26(11-9-25)58-38(40,41)42/h1-12,15,17-18,28-29,31,44H,13-14,16,19H2,(H,43,54)(H,45,57)(H,46,56)(H,47,55)(H,52,53)(H,48,49,50,51)/t28-,29-,31-/m0/s1

Standard InChI Key:  OQIIPRFMLCIWTR-QMOZSOIISA-N

Alternative Forms

1. Parent:

   

   ALA4451478

   ---

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: 820.19

Molecular Weight (Monoisotopic): 819.2144

AlogP: 4.44

#Rotatable Bonds: 16

Polar Surface Area: 233.18

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.59

CX Basic pKa: ┄

CX LogP: 5.60

CX LogD: 0.71

Aromatic Rings: 6

Heavy Atoms: 58

QED Weighted: 0.07

Np Likeness Score: -0.83

References

1. Wang Z, Zhang M, Wang J, Ji H..  (2019)  Optimization of Peptidomimetics as Selective Inhibitors for the β-Catenin/T-Cell Factor Protein-Protein Interaction.,  62  (7): [PMID:30856332] [10.1021/acs.jmedchem.9b00147]

2. Li Petri G, Di Martino S, De Rosa M..  (2022)  Peptidomimetics: An Overview of Recent Medicinal Chemistry Efforts toward the Discovery of Novel Small Molecule Inhibitors.,  65  (11.0): [PMID:35604326] [10.1021/acs.jmedchem.2c00123]

3. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(1):

• Scientific Literature