(2R)-2-{2-[(2R)-2-amino-3-(1H-indol-3-yl)propanamido]acetamido}-3-(4-hydroxyphenyl)propanoic acid

ID: ALA5266497

Chembl Id: CHEMBL5266497

Max Phase: Preclinical

Molecular Formula: C22H24N4O5

Molecular Weight: 424.46

Names and Identifiers

Canonical SMILES:  N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C22H24N4O5/c23-17(10-14-11-24-18-4-2-1-3-16(14)18)21(29)25-12-20(28)26-19(22(30)31)9-13-5-7-15(27)8-6-13/h1-8,11,17,19,24,27H,9-10,12,23H2,(H,25,29)(H,26,28)(H,30,31)/t17-,19-/m1/s1

Standard InChI Key:  WVHUFSCKCBQKJW-IEBWSBKVSA-N

Alternative Forms

1. Parent:

   

   ALA5266497

   ---

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: 424.46

Molecular Weight (Monoisotopic): 424.1747

AlogP: 0.67

#Rotatable Bonds: 9

Polar Surface Area: 157.54

Molecular Species: ACID

HBA: 5

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.63

CX Basic pKa: 7.65

CX LogP: -1.38

CX LogD: -1.55

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.30

Np Likeness Score: 0.03

References

1. Wang Y, Qu C, Liu T, Wang C..  (2020)  PFKFB3 inhibitors as potential anticancer agents: Mechanisms of action, current developments, and structure-activity relationships.,  203  [PMID:32679452] [10.1016/j.ejmech.2020.112612]

Source

Source(1):

• Scientific Literature