ID: ALA5205560

Max Phase: Preclinical

Molecular Formula: C25H23N7O3

Molecular Weight: 469.51

Associated Items:

Representations

Canonical SMILES:  Nc1nc(-c2ccco2)c2cnn(CCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c2n1

Standard InChI:  InChI=1S/C25H23N7O3/c26-19-5-1-2-6-20(19)29-24(33)16-8-10-17(11-9-16)34-14-4-12-32-23-18(15-28-32)22(30-25(27)31-23)21-7-3-13-35-21/h1-3,5-11,13,15H,4,12,14,26H2,(H,29,33)(H2,27,30,31)

Standard InChI Key:  KQKWUECNIOOYFI-UHFFFAOYSA-N

Associated Targets(Human)

Adenosine A2a receptor 16305 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Histone deacetylase 1 10854 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

MC-38 857 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

CT26 928 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 469.51Molecular Weight (Monoisotopic): 469.1862AlogP: 3.97#Rotatable Bonds: 8
Polar Surface Area: 147.11Molecular Species: NEUTRALHBA: 9HBD: 3
#RO5 Violations: 0HBA (Lipinski): 10HBD (Lipinski): 5#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 3.17CX LogP: 2.77CX LogD: 2.77
Aromatic Rings: 5Heavy Atoms: 35QED Weighted: 0.23Np Likeness Score: -1.70

References

1. Zhang J, Luo Z, Duan W, Yang K, Ling L, Yan W, Liu R, Wüthrich K, Jiang H, Xie C, Cheng J..  (2022)  Dual-acting antitumor agents targeting the A2A adenosine receptor and histone deacetylases: Design and synthesis of 4-(furan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine derivatives.,  236  [PMID:35390714] [10.1016/j.ejmech.2022.114326]

Source