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

ID: ALA4292659

Chembl Id: CHEMBL4292659

PubChem CID: 145987880

Max Phase: Preclinical

Molecular Formula: C23H25NO5S

Molecular Weight: 427.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H25NO5S/c1-6-29-23(25)22-17(13-20(30-22)15-9-7-14(2)8-10-15)24-16-11-18(26-3)21(28-5)19(12-16)27-4/h7-13,24H,6H2,1-5H3

Standard InChI Key:  OPUZVKKIPLGCOW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4292659

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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: 427.52

Molecular Weight (Monoisotopic): 427.1453

AlogP: 5.67

#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: 6.67

CX LogD: 6.67

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -0.93

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