(1-(4-Fluorophenyl)-4-(pyridin-4-yl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)methanone

ID: ALA4854987

Chembl Id: CHEMBL4854987

PubChem CID: 164614602

Max Phase: Preclinical

Molecular Formula: C25H21FN2O4

Molecular Weight: 432.45

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)c2cn(-c3ccc(F)cc3)cc2-c2ccncc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C25H21FN2O4/c1-30-22-12-17(13-23(31-2)25(22)32-3)24(29)21-15-28(19-6-4-18(26)5-7-19)14-20(21)16-8-10-27-11-9-16/h4-15H,1-3H3

Standard InChI Key:  HSFUMBZPJRQQBQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4854987

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Associated Targets(Human)

TUBB4B Tclin Tubulin (5180 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MCF7 (126967 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-87 MG (3946 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KU812 cell line (232 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KBM5 (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW480 (6023 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW-620 (52400 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: 432.45Molecular Weight (Monoisotopic): 432.1485AlogP: 4.94#Rotatable Bonds: 7
Polar Surface Area: 62.58Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.56CX LogP: 4.49CX LogD: 4.49
Aromatic Rings: 4Heavy Atoms: 32QED Weighted: 0.39Np Likeness Score: -0.70

References

1. Puxeddu M, Shen H, Bai R, Coluccia A, Bufano M, Nalli M, Sebastiani J, Brancaccio D, Da Pozzo E, Tremolanti C, Martini C, Orlando V, Biagioni S, Sinicropi MS, Ceramella J, Iacopetta D, Coluccia AML, Hamel E, Liu T, Silvestri R, La Regina G..  (2021)  Discovery of pyrrole derivatives for the treatment of glioblastoma and chronic myeloid leukemia.,  221  [PMID:34052717] [10.1016/j.ejmech.2021.113532]

Source