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

ID: ALA4284782

Chembl Id: CHEMBL4284782

PubChem CID: 145991032

Max Phase: Preclinical

Molecular Formula: C22H23NO5S

Molecular Weight: 413.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C22H23NO5S/c1-13-6-8-14(9-7-13)19-12-16(21(29-19)22(24)28-5)23-15-10-17(25-2)20(27-4)18(11-15)26-3/h6-12,23H,1-5H3

Standard InChI Key:  QFJBQZYAMVXHIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4284782

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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: 413.50

Molecular Weight (Monoisotopic): 413.1297

AlogP: 5.28

#Rotatable Bonds: 7

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: 6.31

CX LogD: 6.31

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.86

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