ID: ALA5192765

Max Phase: Preclinical

Molecular Formula: C15H22N6O6

Molecular Weight: 382.38

Representations

Canonical SMILES:  CC(O)[C@H](N)c1nnc([C@]2(NC(=O)N[C@@H](CO)C(=O)O)C[C@H](CC#N)C2)o1

Standard InChI:  InChI=1S/C15H22N6O6/c1-7(23)10(17)11-20-21-13(27-11)15(4-8(5-15)2-3-16)19-14(26)18-9(6-22)12(24)25/h7-10,22-23H,2,4-6,17H2,1H3,(H,24,25)(H2,18,19,26)/t7?,8-,9-,10-,15-/m0/s1

Standard InChI Key:  LWSKBIOOWYDZLY-LJIPGFBNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 382.38

Molecular Weight (Monoisotopic): 382.1601

AlogP: -1.29

#Rotatable Bonds: 8

Polar Surface Area: 207.62

Molecular Species: ACID

HBA: 9

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.25

CX Basic pKa: 6.74

CX LogP: -5.65

CX LogD: -6.29

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: -0.14

References

1. 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]

Source

Source(1):

• Scientific Literature