ID: ALA5094863

Max Phase: Preclinical

Molecular Formula: C14H15BrN2O4

Molecular Weight: 355.19

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1O

Standard InChI:  InChI=1S/C14H15BrN2O4/c1-3-21-13(19)11-7(2)16-14(20)17-12(11)9-6-8(15)4-5-10(9)18/h4-6,12,18H,3H2,1-2H3,(H2,16,17,20)

Standard InChI Key:  NWMOBNBXIWRSOK-UHFFFAOYSA-N

Associated Targets(Human)

SUP-T1 191 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

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: 355.19Molecular Weight (Monoisotopic): 354.0215AlogP: 2.35#Rotatable Bonds: 3
Polar Surface Area: 87.66Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 8.71CX Basic pKa: CX LogP: 1.71CX LogD: 1.68
Aromatic Rings: 1Heavy Atoms: 21QED Weighted: 0.73Np Likeness Score: -0.74

References

1. Senapathi J, Bommakanti A, Kusuma V, Vangara S, Kondapi AK..  (2021)  Design, Synthesis, and Antiviral activity of 1,2,3,4-Tetrahydropyrimidine derivatives acting as novel entry inhibitors to target at "Phe43 cavity" of HIV-1 gp120.,  52  [PMID:34839157] [10.1016/j.bmc.2021.116526]

Source