ID: ALA3621643

Max Phase: Preclinical

Molecular Formula: C18H10Cl2FN5S

Molecular Weight: 418.28

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1nn2c(-c3nc4cc(Cl)c(Cl)cc4[nH]3)c(-c3ccc(F)cc3)nc2s1

Standard InChI:  InChI=1S/C18H10Cl2FN5S/c1-8-25-26-16(17-22-13-6-11(19)12(20)7-14(13)23-17)15(24-18(26)27-8)9-2-4-10(21)5-3-9/h2-7H,1H3,(H,22,23)

Standard InChI Key:  XFMJUOIUEXGIEI-UHFFFAOYSA-N

Associated Targets(Human)

ME-180 202 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A-375 9258 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

DU-145 51482 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

A549 127892 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: 418.28Molecular Weight (Monoisotopic): 417.0018AlogP: 5.76#Rotatable Bonds: 2
Polar Surface Area: 58.87Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.21CX Basic pKa: 4.07CX LogP: 5.52CX LogD: 5.52
Aromatic Rings: 5Heavy Atoms: 27QED Weighted: 0.40Np Likeness Score: -1.82

References

1. Kamal A, Ponnampalli S, Vishnuvardhan MVPS, Rao MPN, Mullagiri K, Nayak VL, Chandrakant B.  (2014)  Synthesis of imidazothiadiazolebenzimidazole conjugates as mitochondrial apoptosis inducers,  (11): [10.1039/C4MD00219A]

Source