ID: ALA5289643

Max Phase: Preclinical

Molecular Formula: C25H16N2O4

Molecular Weight: 408.41

Associated Items:

Representations

Canonical SMILES:  Cc1nc2c(c(=O)[nH]1)C(c1cccc3ccccc13)c1c(c3ccccc3oc1=O)O2

Standard InChI:  InChI=1S/C25H16N2O4/c1-13-26-23(28)21-19(16-11-6-8-14-7-2-3-9-15(14)16)20-22(31-24(21)27-13)17-10-4-5-12-18(17)30-25(20)29/h2-12,19H,1H3,(H,26,27,28)

Standard InChI Key:  PBYKIRCIVLLRMO-UHFFFAOYSA-N

Associated Targets(Human)

MT4 (17854 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Human immunodeficiency virus 1 (70413 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Human immunodeficiency virus 2 (5592 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: 408.41Molecular Weight (Monoisotopic): 408.1110AlogP: 4.62#Rotatable Bonds: 1
Polar Surface Area: 85.19Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.03CX Basic pKa: CX LogP: 3.05CX LogD: 2.97
Aromatic Rings: 5Heavy Atoms: 31QED Weighted: 0.40Np Likeness Score: -0.43

References

1. Elattar KM, El-Khateeb AY, Hamed SE..  (2022)  Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs.,  13  (5.0): [PMID:35694689] [10.1039/d2md00076h]

Source