Methyl 4-[(3,4,5-trimethoxyphenyl)amino]-[2,2'-bithiophene]-5-carboxylate

ID: ALA4289239

Chembl Id: CHEMBL4289239

PubChem CID: 145988162

Max Phase: Preclinical

Molecular Formula: C19H19NO5S2

Molecular Weight: 405.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)c1sc(-c2cccs2)cc1Nc1cc(OC)c(OC)c(OC)c1

Standard InChI:  InChI=1S/C19H19NO5S2/c1-22-13-8-11(9-14(23-2)17(13)24-3)20-12-10-16(15-6-5-7-26-15)27-18(12)19(21)25-4/h5-10,20H,1-4H3

Standard InChI Key:  ACTCGPZEYLVPLP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4289239

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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: 405.50

Molecular Weight (Monoisotopic): 405.0705

AlogP: 5.03

#Rotatable Bonds: 7

Polar Surface Area: 66.02

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.58

CX LogD: 5.58

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.56

Np Likeness Score: -1.05

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