2,5-bis(5-chloro-1-methyl-1H-indol-3-yl)-1H-pyrrole

ID: ALA4867577

Chembl Id: CHEMBL4867577

PubChem CID: 45028129

Max Phase: Preclinical

Molecular Formula: C22H17Cl2N3

Molecular Weight: 394.31

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc(-c3cn(C)c4ccc(Cl)cc34)[nH]2)c2cc(Cl)ccc21

Standard InChI:  InChI=1S/C22H17Cl2N3/c1-26-11-17(15-9-13(23)3-7-21(15)26)19-5-6-20(25-19)18-12-27(2)22-8-4-14(24)10-16(18)22/h3-12,25H,1-2H3

Standard InChI Key:  NCGZRQCAVPMZRF-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

Panel (12 tumour cell lines) (42 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

Calculated Properties

Molecular Weight: 394.31Molecular Weight (Monoisotopic): 393.0800AlogP: 6.64#Rotatable Bonds: 2
Polar Surface Area: 25.65Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.04CX LogD: 6.04
Aromatic Rings: 5Heavy Atoms: 27QED Weighted: 0.35Np Likeness Score: -0.53

References

1. Zhou S, Huang G, Chen G..  (2021)  Synthesis and anti-tumor activity of marine alkaloids.,  41  [PMID:33831559] [10.1016/j.bmcl.2021.128009]

Source