(1-(3-Aminophenyl)-4-(4-aminophenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone

ID: ALA4559506

Chembl Id: CHEMBL4559506

PubChem CID: 155557963

Max Phase: Preclinical

Molecular Formula: C26H25N3O4

Molecular Weight: 443.50

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)c2cn(-c3cccc(N)c3)cc2-c2ccc(N)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H25N3O4/c1-31-23-11-17(12-24(32-2)26(23)33-3)25(30)22-15-29(20-6-4-5-19(28)13-20)14-21(22)16-7-9-18(27)10-8-16/h4-15H,27-28H2,1-3H3

Standard InChI Key:  HWEPQWQOQSZLRC-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4559506

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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
KU812 cell line (232 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KBM5 (58 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U-87 MG (3946 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
T98G (1524 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HCT-116 (91556 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HT-29 (80576 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
T-24 (2342 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PBMC (10003 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: 443.50Molecular Weight (Monoisotopic): 443.1845AlogP: 4.57#Rotatable Bonds: 7
Polar Surface Area: 101.73Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.54CX LogP: 3.91CX LogD: 3.91
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.32Np Likeness Score: -0.36

References

1. Puxeddu M, Shen H, Bai R, Coluccia A, Nalli M, Mazzoccoli C, Da Pozzo E, Cavallini C, Martini C, Orlando V, Biagioni S, Mazzoni C, Coluccia AML, Hamel E, Liu T, Silvestri R, La Regina G..  (2020)  Structure-activity relationship studies and in vitro and in vivo anticancer activity of novel 3-aroyl-1,4-diarylpyrroles against solid tumors and hematological malignancies.,  185  [PMID:31727471] [10.1016/j.ejmech.2019.111828]
2. 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