(3R)-4-[[(1R)-1-(carboxymethyl)-2-methoxy-2-oxo-ethyl]amino]-3-[[(2R)-2-[[2-(5-chloro-1H-indol-2-yl)acetyl]amino]-3-(2-naphthyl)propanoyl]amino]-4-oxo-butanoic acid

ID: ALA5181546

PubChem CID: 168277499

Max Phase: Preclinical

Molecular Formula: C32H31ClN4O9

Molecular Weight: 651.07

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(=O)Cc1cc2cc(Cl)ccc2[nH]1

Standard InChI:  InChI=1S/C32H31ClN4O9/c1-46-32(45)26(16-29(41)42)37-31(44)25(15-28(39)40)36-30(43)24(11-17-6-7-18-4-2-3-5-19(18)10-17)35-27(38)14-22-13-20-12-21(33)8-9-23(20)34-22/h2-10,12-13,24-26,34H,11,14-16H2,1H3,(H,35,38)(H,36,43)(H,37,44)(H,39,40)(H,41,42)/t24-,25-,26-/m1/s1

Standard InChI Key:  IXTPRUYZLOETSJ-TWJOJJKGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5181546

   ---

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: 651.07

Molecular Weight (Monoisotopic): 650.1780

AlogP: 2.34

#Rotatable Bonds: 14

Polar Surface Area: 203.99

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.54

CX Basic pKa: ┄

CX LogP: 2.13

CX LogD: -4.29

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.11

Np Likeness Score: -0.32

References

1. Koelman EMR, Yeste-Vázquez A, Grossmann TN..  (2022)  Targeting the interaction of β-catenin and TCF/LEF transcription factors to inhibit oncogenic Wnt signaling.,  70  [PMID:35841828] [10.1016/j.bmc.2022.116920]

Source

Source(1):

• Scientific Literature