(S)-3-amino-3-(3-((R)-1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl)propanamide

ID: ALA4532684

Chembl Id: CHEMBL4532684

Cas Number: 1673534-73-0

PubChem CID: 91663290

Max Phase: Preclinical

Molecular Formula: C7H13N5O3

Molecular Weight: 215.21

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C7H13N5O3/c8-3(1-5(10)14)7-11-6(12-15-7)4(9)2-13/h3-4,13H,1-2,8-9H2,(H2,10,14)/t3-,4-/m0/s1

Standard InChI Key:  GBRIVGUQMYWVTC-IMJSIDKUSA-N

Alternative Forms

1. Parent:

   

   ALA4532684

   (S)-3-amino-3-(3-((R)-1-amino-2-hydroxyethyl)-1,2,4-oxadiazol-5-yl)propanamide

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: 215.21

Molecular Weight (Monoisotopic): 215.1018

AlogP: -2.06

#Rotatable Bonds: 5

Polar Surface Area: 154.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.03

CX LogP: -2.72

CX LogD: -2.88

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.44

Np Likeness Score: -0.74

References

1. Blevins DJ, Hanley R, Bolduc T, Powell DA, Gignac M, Walker K, Carr MD, Hof F, Wulff JE..  (2019)  In Vitro Assessment of Putative PD-1/PD-L1 Inhibitors: Suggestions of an Alternative Mode of Action.,  10  (8): [PMID:31413804] [10.1021/acsmedchemlett.9b00221]

2. Chen T, Li Q, Liu Z, Chen Y, Feng F, Sun H..  (2019)  Peptide-based and small synthetic molecule inhibitors on PD-1/PD-L1 pathway: A new choice for immunotherapy?,  161  [PMID:30384043] [10.1016/j.ejmech.2018.10.044]

3. Cheng B, Yuan WE, Su J, Liu Y, Chen J..  (2018)  Recent advances in small molecule based cancer immunotherapy.,  157  [PMID:30125720] [10.1016/j.ejmech.2018.08.028]

Source

Source(1):

• Scientific Literature