ID: ALA5209170

Max Phase: Preclinical

Molecular Formula: C13H22N6O7

Molecular Weight: 374.35

Representations

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

Standard InChI:  InChI=1S/C13H22N6O7/c1-5(21)9(15)11-19-18-10(26-11)6(2-3-8(14)22)16-13(25)17-7(4-20)12(23)24/h5-7,9,20-21H,2-4,15H2,1H3,(H2,14,22)(H,23,24)(H2,16,17,25)/t5?,6-,7-,9-/m0/s1

Standard InChI Key:  SRNQPYBWRIETFQ-IQJSGTJYSA-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: 374.35

Molecular Weight (Monoisotopic): 374.1550

AlogP: -2.50

#Rotatable Bonds: 10

Polar Surface Area: 226.92

Molecular Species: ACID

HBA: 9

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.39

CX Basic pKa: 6.74

CX LogP: -6.85

CX LogD: -7.49

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.23

Np Likeness Score: -0.19

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