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

ID: ALA4280946

Chembl Id: CHEMBL4280946

PubChem CID: 145979237

Max Phase: Preclinical

Molecular Formula: C21H21NO5S

Molecular Weight: 399.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1sc(-c2ccccc2)cc1Nc1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C21H21NO5S/c1-24-16-10-14(11-17(25-2)19(16)26-3)22-15-12-18(13-8-6-5-7-9-13)28-20(15)21(23)27-4/h5-12,22H,1-4H3

Standard InChI Key:  FYLSQRBWUNRLEK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4280946

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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: 399.47

Molecular Weight (Monoisotopic): 399.1140

AlogP: 4.97

#Rotatable Bonds: 7

Polar Surface Area: 66.02

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -0.81

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