(1-(3-Aminophenyl)-4-(2-nitrophenyl)-1H-pyrrol-3-yl)(3,4,5-trimethoxyphenyl)-methanone

ID: ALA4543075

Chembl Id: CHEMBL4543075

PubChem CID: 155551738

Max Phase: Preclinical

Molecular Formula: C26H23N3O6

Molecular Weight: 473.49

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)c2cn(-c3cccc(N)c3)cc2-c2ccccc2[N+](=O)[O-])cc(OC)c1OC

Standard InChI:  InChI=1S/C26H23N3O6/c1-33-23-11-16(12-24(34-2)26(23)35-3)25(30)21-15-28(18-8-6-7-17(27)13-18)14-20(21)19-9-4-5-10-22(19)29(31)32/h4-15H,27H2,1-3H3

Standard InChI Key:  RTVPWMWCWOVESQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4543075

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Associated Targets(Human)

PBMC (10003 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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

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: 473.49Molecular Weight (Monoisotopic): 473.1587AlogP: 4.89#Rotatable Bonds: 8
Polar Surface Area: 118.85Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.33CX LogP: 4.68CX LogD: 4.68
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.17Np Likeness Score: -0.64

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]

Source