ID: ALA4476446

Max Phase: Preclinical

Molecular Formula: C19H25N5O6

Molecular Weight: 419.44

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](O)[C@H](N)c1noc([C@H](Cc2ccc(O)cc2)NC(=O)N2CCC[C@H]2C(=O)O)n1

Standard InChI:  InChI=1S/C19H25N5O6/c1-10(25)15(20)16-22-17(30-23-16)13(9-11-4-6-12(26)7-5-11)21-19(29)24-8-2-3-14(24)18(27)28/h4-7,10,13-15,25-26H,2-3,8-9,20H2,1H3,(H,21,29)(H,27,28)/t10-,13+,14+,15+/m1/s1

Standard InChI Key:  XIYKWOOOEYTRIY-KJEVXHAQSA-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: 419.44

Molecular Weight (Monoisotopic): 419.1805

AlogP: 0.70

#Rotatable Bonds: 7

Polar Surface Area: 175.04

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.66

CX Basic pKa: 7.05

CX LogP: -1.85

CX LogD: -2.28

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.43

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]

2. Pan C, Yang H, Lu Y, Hu S, Wu Y, He Q, Dong X..  (2021)  Recent advance of peptide-based molecules and nonpeptidic small-molecules modulating PD-1/PD-L1 protein-protein interaction or targeting PD-L1 protein degradation.,  213  [PMID:33454550] [10.1016/j.ejmech.2021.113170]

3. Lin X, Lu X, Luo G, Xiang H..  (2020)  Progress in PD-1/PD-L1 pathway inhibitors: From biomacromolecules to small molecules.,  186  [PMID:31761384] [10.1016/j.ejmech.2019.111876]

Source

Source(1):

• Scientific Literature