ID: ALA3704898

Max Phase: Preclinical

Molecular Formula: C22H28N2O7

Molecular Weight: 432.47

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)CC1C(=O)N(C(CO)C(=O)N2CCC[C@H]2C(=O)O)C(=O)C1c1ccc(O)cc1

Standard InChI:  InChI=1S/C22H28N2O7/c1-12(2)10-15-18(13-5-7-14(26)8-6-13)21(29)24(19(15)27)17(11-25)20(28)23-9-3-4-16(23)22(30)31/h5-8,12,15-18,25-26H,3-4,9-11H2,1-2H3,(H,30,31)/t15?,16-,17?,18?/m0/s1

Standard InChI Key:  HYKYFFBBNAARQD-SGJHSXLPSA-N

Associated Targets(non-human)

Genome polyprotein 903 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 432.47Molecular Weight (Monoisotopic): 432.1897AlogP: 0.94#Rotatable Bonds: 7
Polar Surface Area: 135.45Molecular Species: ACIDHBA: 6HBD: 3
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.45CX Basic pKa: CX LogP: 1.06CX LogD: -2.33
Aromatic Rings: 1Heavy Atoms: 31QED Weighted: 0.55Np Likeness Score: 0.37

References

1.  (2015)  Compounds from Antrodia cinnamomea and use thereof, 

Source

Source(1):