ID: ALA2442762

Max Phase: Preclinical

Molecular Formula: C22H19N5

Molecular Weight: 353.43

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCn1ccc2c3c(Cn4cncn4)cc(-c4ccccc4)nc3ccc21

Standard InChI:  InChI=1S/C22H19N5/c1-2-26-11-10-18-21(26)9-8-19-22(18)17(13-27-15-23-14-24-27)12-20(25-19)16-6-4-3-5-7-16/h3-12,14-15H,2,13H2,1H3

Standard InChI Key:  CFSABHQRTGUEMV-UHFFFAOYSA-N

Associated Targets(Human)

HeLa 62764 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MCF7 126967 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

NCI-H295R 47 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

OVCAR-3 48710 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

IGROV-1 47897 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HT-29 80576 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Jurkat 10389 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 19A1 6099 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 17A1 3627 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cytochrome P450 11B1 1750 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: 353.43Molecular Weight (Monoisotopic): 353.1640AlogP: 4.52#Rotatable Bonds: 4
Polar Surface Area: 48.53Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 2.63CX LogP: 4.31CX LogD: 4.31
Aromatic Rings: 5Heavy Atoms: 27QED Weighted: 0.48Np Likeness Score: -1.59

References

1. Ferlin MG, Carta D, Bortolozzi R, Ghodsi R, Chimento A, Pezzi V, Moro S, Hanke N, Hartmann RW, Basso G, Viola G..  (2013)  Design, synthesis, and structure-activity relationships of azolylmethylpyrroloquinolines as nonsteroidal aromatase inhibitors.,  56  (19): [PMID:24025069] [10.1021/jm400377z]

Source