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

ID: ALA4291585

Chembl Id: CHEMBL4291585

PubChem CID: 145986454

Max Phase: Preclinical

Molecular Formula: C22H22FNO5S

Molecular Weight: 431.49

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H22FNO5S/c1-5-29-22(25)21-16(12-19(30-21)13-6-8-14(23)9-7-13)24-15-10-17(26-2)20(28-4)18(11-15)27-3/h6-12,24H,5H2,1-4H3

Standard InChI Key:  HUWZOQKRPXLHDX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4291585

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 431.49

Molecular Weight (Monoisotopic): 431.1203

AlogP: 5.50

#Rotatable Bonds: 8

Polar Surface Area: 66.02

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: -1.10

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

Source(1):

• Scientific Literature