N1-(4-(2-(5-amino-2-(furan-2-yl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin-7-yl)ethyl)phenyl)-N8-hydroxyoctanediamide

ID: ALA5093149

PubChem CID: 166631536

Max Phase: Preclinical

Molecular Formula: C26H29N9O4

Molecular Weight: 531.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1nc2c(cnn2CCc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)c2nc(-c3ccco3)nn12

Standard InChI:  InChI=1S/C26H29N9O4/c27-26-31-24-19(25-30-23(32-35(25)26)20-6-5-15-39-20)16-28-34(24)14-13-17-9-11-18(12-10-17)29-21(36)7-3-1-2-4-8-22(37)33-38/h5-6,9-12,15-16,38H,1-4,7-8,13-14H2,(H2,27,31)(H,29,36)(H,33,37)

Standard InChI Key:  GDORGFVYOGNYSG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5093149

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 531.58

Molecular Weight (Monoisotopic): 531.2343

AlogP: 3.34

#Rotatable Bonds: 12

Polar Surface Area: 178.49

Molecular Species: NEUTRAL

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 1.05

CX LogP: 3.10

CX LogD: 3.09

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.11

Np Likeness Score: -1.54

References

1. Yan W, Ling L, Wu Y, Yang K, Liu R, Zhang J, Zhao S, Zhong G, Zhao S, Jiang H, Xie C, Cheng J..  (2021)  Structure-Based Design of Dual-Acting Compounds Targeting Adenosine A_2A Receptor and Histone Deacetylase as Novel Tumor Immunotherapeutic Agents.,  64  (22.0): [PMID:34783558] [10.1021/acs.jmedchem.1c01155]

Source

Source(1):

• Scientific Literature