ID: ALA5289147

Max Phase: Preclinical

Molecular Formula: C12H22N6O8

Molecular Weight: 378.34

Representations

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

Standard InChI:  InChI=1S/C12H22N6O8/c1-4(20)8(14)10(23)18-17-9(22)5(2-7(13)21)15-12(26)16-6(3-19)11(24)25/h4-6,8,19-20H,2-3,14H2,1H3,(H2,13,21)(H,17,22)(H,18,23)(H,24,25)(H2,15,16,26)/t4-,5+,6+,8+/m0/s1

Standard InChI Key:  FKJKTVOPJBTSNZ-LENIQADQSA-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: 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: 3.47

CX Basic pKa: 7.48

CX LogP: -7.97

CX LogD: -8.20

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.17

Np Likeness Score: -0.05

References

1. 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