ID: ALA4579540

Max Phase: Preclinical

Molecular Formula: C28H27Cl2FN4O4S

Molecular Weight: 605.52

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  COc1cccc2nc(C(=O)N(CCN(C)C)[C@@H]3CS(=O)(=O)c4c3ccc(Cl)c4Cl)c(-c3ccc(F)c(C)c3)n12

Standard InChI:  InChI=1S/C28H27Cl2FN4O4S/c1-16-14-17(8-11-20(16)31)26-25(32-22-6-5-7-23(39-4)35(22)26)28(36)34(13-12-33(2)3)21-15-40(37,38)27-18(21)9-10-19(29)24(27)30/h5-11,14,21H,12-13,15H2,1-4H3/t21-/m1/s1

Standard InChI Key:  XZSVNSUXHLAOOA-OAQYLSRUSA-N

Associated Targets(Human)

Centromere-associated protein E 102 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HeLa 62764 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: 605.52Molecular Weight (Monoisotopic): 604.1114AlogP: 5.30#Rotatable Bonds: 7
Polar Surface Area: 84.22Molecular Species: NEUTRALHBA: 7HBD: 0
#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 0#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 7.06CX LogP: 4.43CX LogD: 4.27
Aromatic Rings: 4Heavy Atoms: 40QED Weighted: 0.28Np Likeness Score: -1.38

References

1. Hirayama T, Okaniwa M, Banno H, Kakei H, Ohashi A, Ohori M, Nambu T, Iwai K, Kawamoto T, Yokota A, Miyamoto M, Ishikawa T..  (2016)  Design and synthesis of fused bicyclic inhibitors targeting the L5 loop site of centromere-associated protein E.,  26  (17): [PMID:27476141] [10.1016/j.bmcl.2016.07.038]

Source