(2S,3R)-2-(3-((S)-3-amino-1-(3-((S)-1-amino-2-phenylethyl)-1,2,4-oxadiazol-5-yl)-3-oxopropyl)ureido)-3-hydroxybutanoic acid

ID: ALA4583668

Chembl Id: CHEMBL4583668

PubChem CID: 155562071

Max Phase: Preclinical

Molecular Formula: C18H24N6O6

Molecular Weight: 420.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H](N)Cc2ccccc2)no1)C(=O)O

Standard InChI:  InChI=1S/C18H24N6O6/c1-9(25)14(17(27)28)22-18(29)21-12(8-13(20)26)16-23-15(24-30-16)11(19)7-10-5-3-2-4-6-10/h2-6,9,11-12,14,25H,7-8,19H2,1H3,(H2,20,26)(H,27,28)(H2,21,22,29)/t9-,11+,12+,14+/m1/s1

Standard InChI Key:  VWJLPYZERRUIGS-XVSYOHENSA-N

Alternative Forms

1. Parent:

   

   ALA4583668

   ---

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: 420.43

Molecular Weight (Monoisotopic): 420.1757

AlogP: -0.64

#Rotatable Bonds: 10

Polar Surface Area: 206.69

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.50

CX Basic pKa: 7.46

CX LogP: -3.27

CX LogD: -3.51

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.29

Np Likeness Score: -0.65

References

1. Wang T, Wu X, Guo C, Zhang K, Xu J, Li Z, Jiang S..  (2019)  Development of Inhibitors of the Programmed Cell Death-1/Programmed Cell Death-Ligand 1 Signaling Pathway.,  62  (4): [PMID:30247903] [10.1021/acs.jmedchem.8b00990]

Source

Source(1):

• Scientific Literature