ID: ALA5280876

Max Phase: Preclinical

Molecular Formula: C15H27N7O6

Molecular Weight: 401.42

Representations

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

Standard InChI:  InChI=1S/C15H27N7O6/c1-7(23)11(14(25)26)20-15(27)19-9(6-10(18)24)13-21-12(22-28-13)8(17)4-2-3-5-16/h7-9,11,23H,2-6,16-17H2,1H3,(H2,18,24)(H,25,26)(H2,19,20,27)/t7-,8-,9-,11-/m0/s1

Standard InChI Key:  DYSQQRYSWLRGIQ-KBIXCLLPSA-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: 401.42

Molecular Weight (Monoisotopic): 401.2023

AlogP: -1.75

#Rotatable Bonds: 12

Polar Surface Area: 232.71

Molecular Species: ZWITTERION

HBA: 9

HBD: 7

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.50

CX Basic pKa: 10.21

CX LogP: -5.14

CX LogD: -5.48

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.19

Np Likeness Score: -0.40

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