ID: ALA3946148

Max Phase: Preclinical

Molecular Formula: C44H47ClN6O9S

Molecular Weight: 871.41

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(OCC5COCCO5)c([N+](=O)[O-])c4)c(Oc4cccc5[nH]ncc45)c3)CC2)=C(c2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C44H47ClN6O9S/c1-44(2)15-14-30(36(24-44)29-6-8-31(45)9-7-29)26-49-16-18-50(19-17-49)32-10-12-35(42(22-32)60-40-5-3-4-38-37(40)25-46-47-38)43(52)48-61(55,56)34-11-13-41(39(23-34)51(53)54)59-28-33-27-57-20-21-58-33/h3-13,22-23,25,33H,14-21,24,26-28H2,1-2H3,(H,46,47)(H,48,52)

Standard InChI Key:  MZHPZOAVIRBKCI-UHFFFAOYSA-N

Associated Targets(non-human)

Apoptosis regulator Bcl-2 542 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bcl-2-like protein 1 598 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: 871.41Molecular Weight (Monoisotopic): 870.2814AlogP: 7.62#Rotatable Bonds: 13
Polar Surface Area: 178.46Molecular Species: ACIDHBA: 12HBD: 2
#RO5 Violations: 3HBA (Lipinski): 15HBD (Lipinski): 2#RO5 Violations (Lipinski): 3
CX Acidic pKa: 4.17CX Basic pKa: 7.96CX LogP: 5.93CX LogD: 6.05
Aromatic Rings: 5Heavy Atoms: 61QED Weighted: 0.09Np Likeness Score: -1.10

References

1.  (2015)  Bcl-2-selective apoptosis-inducing agents for the treatment of cancer and immune diseases, 

Source

Source(1):