Methyl 5-(4-ethoxyphenyl)-3-[(3,4,5-trimethoxyphenyl)amino]thiophene-2-carboxylate

ID: ALA4277915

Chembl Id: CHEMBL4277915

PubChem CID: 145980010

Max Phase: Preclinical

Molecular Formula: C23H25NO6S

Molecular Weight: 443.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2cc(Nc3cc(OC)c(OC)c(OC)c3)c(C(=O)OC)s2)cc1

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

Standard InChI Key:  UUYLIRAGKUPZBI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4277915

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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: 443.52

Molecular Weight (Monoisotopic): 443.1403

AlogP: 5.37

#Rotatable Bonds: 9

Polar Surface Area: 75.25

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.00

CX LogD: 6.00

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -0.92

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