(2S,4S)-N-((S)-3-amino-3-oxo-1-(3-(pyrrolidin-1-yl)-1,2,4-oxadiazol-5-yl)propyl)-4-hydroxypyrrolidine-2-carboxamide

ID: ALA4473963

Chembl Id: CHEMBL4473963

PubChem CID: 134354913

Max Phase: Preclinical

Molecular Formula: C14H22N6O4

Molecular Weight: 338.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)C[C@H](NC(=O)[C@@H]1C[C@H](O)CN1)c1nc(N2CCCC2)no1

Standard InChI:  InChI=1S/C14H22N6O4/c15-11(22)6-10(17-12(23)9-5-8(21)7-16-9)13-18-14(19-24-13)20-3-1-2-4-20/h8-10,16,21H,1-7H2,(H2,15,22)(H,17,23)/t8-,9-,10-/m0/s1

Standard InChI Key:  SFGGVDXQGJRZAI-GUBZILKMSA-N

Alternative Forms

1. Parent:

   

   ALA4473963

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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: 338.37

Molecular Weight (Monoisotopic): 338.1703

AlogP: -1.57

#Rotatable Bonds: 6

Polar Surface Area: 146.61

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.69

CX Basic pKa: 9.11

CX LogP: -2.04

CX LogD: -3.75

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -0.62

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