ID: ALA5287708

Max Phase: Preclinical

Molecular Formula: C16H26N6O6

Molecular Weight: 398.42

Representations

Canonical SMILES:  C[C@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc(C2(N)CCCCC2)no1)C(=O)O

Standard InChI:  InChI=1S/C16H26N6O6/c1-8(23)11(13(25)26)20-15(27)19-9(7-10(17)24)12-21-14(22-28-12)16(18)5-3-2-4-6-16/h8-9,11,23H,2-7,18H2,1H3,(H2,17,24)(H,25,26)(H2,19,20,27)/t8-,9-,11-/m0/s1

Standard InChI Key:  BKVQFLAPKHNEQJ-QXEWZRGKSA-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: 398.42

Molecular Weight (Monoisotopic): 398.1914

AlogP: -0.76

#Rotatable Bonds: 8

Polar Surface Area: 206.69

Molecular Species: ACID

HBA: 8

HBD: 6

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.50

CX Basic pKa: 7.86

CX LogP: -3.72

CX LogD: -3.83

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -0.39

References

1. Wu C, Cao X, Zhang X..  (2021)  VISTA inhibitors in cancer immunotherapy: a short perspective on recent progresses.,  12  (10.0): [PMID:34778768] [10.1039/D1MD00185J]

Source

Source(1):

• Scientific Literature