ID: ALA4438020

Max Phase: Preclinical

Molecular Formula: C12H22N6O8

Molecular Weight: 378.34

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)C(=O)NNC(=O)[C@@H](N)CO)C(=O)O

Standard InChI:  InChI=1S/C12H22N6O8/c1-4(20)8(11(24)25)16-12(26)15-6(2-7(14)21)10(23)18-17-9(22)5(13)3-19/h4-6,8,19-20H,2-3,13H2,1H3,(H2,14,21)(H,17,22)(H,18,23)(H,24,25)(H2,15,16,26)/t4-,5+,6+,8+/m1/s1

Standard InChI Key:  NJASRIPIAOCWFU-LKXGYXEUSA-N

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

Properties

Molecular Weight: 378.34

Molecular Weight (Monoisotopic): 378.1499

AlogP: -5.17

#Rotatable Bonds: 9

Polar Surface Area: 246.20

Molecular Species: ACID

HBA: 8

HBD: 9

#RO5 Violations: 1

HBA (Lipinski): 14

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.54

CX Basic pKa: 7.41

CX LogP: -7.97

CX LogD: -8.23

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.17

Np Likeness Score: -0.09

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. 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]

3. 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]

Source

Source(1):

• Scientific Literature