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Ethyl 5-(4-methoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)amino]thiophene-2-carboxylate

ID: ALA4289244

Chembl Id: CHEMBL4289244

PubChem CID: 145988165

Max Phase: Preclinical

Molecular Formula: C23H25NO6S

Molecular Weight: 443.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1sc(-c2ccc(OC)cc2)cc1Nc1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C23H25NO6S/c1-6-30-23(25)22-17(13-20(31-22)14-7-9-16(26-2)10-8-14)24-15-11-18(27-3)21(29-5)19(12-15)28-4/h7-13,24H,6H2,1-5H3

Standard InChI Key:  FIWVELFHLPDOAY-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4289244

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Associated Targets(Human)

HeLa (62764 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCRF-CEM (65223 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

FM3A (1296 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
L1210 (27553 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

Calculated Properties

Molecular Weight: 443.52Molecular Weight (Monoisotopic): 443.1403AlogP: 5.37#Rotatable Bonds: 9
Polar Surface Area: 75.25Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.00CX LogD: 6.00
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.45Np Likeness Score: -0.84

References

1. Romagnoli R, Kimatrai Salvador M, Schiaffino Ortega S, Baraldi PG, Oliva P, Baraldi S, Lopez-Cara LC, Brancale A, Ferla S, Hamel E, Balzarini J, Liekens S, Mattiuzzo E, Basso G, Viola G..  (2018)  2-Alkoxycarbonyl-3-arylamino-5-substituted thiophenes as a novel class of antimicrotubule agents: Design, synthesis, cell growth and tubulin polymerization inhibition.,  143  [PMID:29220790] [10.1016/j.ejmech.2017.11.096]

Source