ID: ALA4741833

Max Phase: Preclinical

Molecular Formula: C16H14N6O

Molecular Weight: 306.33

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1[nH]nc2c1C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)N2

Standard InChI:  InChI=1S/C16H14N6O/c1-8-12-14(21-20-8)19-13(18)10(7-17)16(12)9-5-3-4-6-11(9)22(2)15(16)23/h3-6H,18H2,1-2H3,(H2,19,20,21)

Standard InChI Key:  SXBTVPWCAHUKMZ-UHFFFAOYSA-N

Associated Targets(Human)

5'-nucleotidase 622 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Prostatic acid phosphatase 71 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

5'-nucleotidase 305 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 306.33Molecular Weight (Monoisotopic): 306.1229AlogP: 1.10#Rotatable Bonds: 0
Polar Surface Area: 110.83Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.35CX Basic pKa: 3.23CX LogP: 0.58CX LogD: 0.58
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.67Np Likeness Score: -0.79

References

1. Ashraf A,Shafiq Z,Khan Jadoon MS,Tahir MN,Pelletier J,Sevigny J,Yaqub M,Iqbal J.  (2020)  Synthesis, Characterization, and In Silico Studies of Novel Spirooxindole Derivatives as Ecto-5'-Nucleotidase Inhibitors.,  11  (12): [PMID:33335662] [10.1021/acsmedchemlett.0c00343]

Source