(S)-4-((S)-2-((S)-2-(4,6-Dichloro-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: ALA4548532

PubChem CID: 155545420

Max Phase: Preclinical

Molecular Formula: C38H32Cl2F3N9O7

Molecular Weight: 854.63

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)c1cc2c(Cl)cc(Cl)cc2[nH]1)C(=O)Nc1ccc(OC(F)(F)F)cc1

Standard InChI:  InChI=1S/C38H32Cl2F3N9O7/c39-22-15-26(40)25-17-30(45-28(25)16-22)36(57)47-29(14-19-5-6-20-3-1-2-4-21(20)13-19)35(56)48-31(18-32-49-51-52-50-32)37(58)46-27(11-12-33(53)54)34(55)44-23-7-9-24(10-8-23)59-38(41,42)43/h1-10,13,15-17,27,29,31,45H,11-12,14,18H2,(H,44,55)(H,46,58)(H,47,57)(H,48,56)(H,53,54)(H,49,50,51,52)/t27-,29-,31-/m0/s1

Standard InChI Key:  OYKFNVVXTZPSDB-JLHXZSQLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4548532

   ---

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: 854.63

Molecular Weight (Monoisotopic): 853.1754

AlogP: 5.10

#Rotatable Bonds: 16

Polar Surface Area: 233.18

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 3.59

CX Basic pKa: ┄

CX LogP: 6.17

CX LogD: 1.28

Aromatic Rings: 6

Heavy Atoms: 59

QED Weighted: 0.07

Np Likeness Score: -0.79

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]

Source

Source(1):

• Scientific Literature