1,1'-(3-Methyl-4-phenylthieno[2,3-b]thiophene-2,5-diyl)bis(4,4,4-triethoxybut-2-en-1-one)

ID: ALA3360798

Chembl Id: CHEMBL3360798

PubChem CID: 101879515

Max Phase: Preclinical

Molecular Formula: C33H42O8S2

Molecular Weight: 630.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(/C=C/C(=O)c1sc2sc(C(=O)/C=C/C(OCC)(OCC)OCC)c(-c3ccccc3)c2c1C)(OCC)OCC

Standard InChI:  InChI=1S/C33H42O8S2/c1-8-36-32(37-9-2,38-10-3)21-19-25(34)29-23(7)27-28(24-17-15-14-16-18-24)30(43-31(27)42-29)26(35)20-22-33(39-11-4,40-12-5)41-13-6/h14-22H,8-13H2,1-7H3/b21-19+,22-20+

Standard InChI Key:  ZHPHIXJEDINJGD-FLFKKZLDSA-N

Alternative Forms

1. Parent:

   

   ALA3360798

   (E)-4,4,4-triethoxy-1-[3-methyl-4-phenyl-5-[(E)-4,4,4-triethoxybut-2-enoyl]thieno[2,3-b]thiophen-2-yl]but-2-en-1-one

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: 630.83

Molecular Weight (Monoisotopic): 630.2321

AlogP: 7.94

#Rotatable Bonds: 19

Polar Surface Area: 89.52

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.76

CX LogD: 8.76

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.07

Np Likeness Score: -0.13

References

1. Mabkhot YN, Barakat A, Yousuf S, Choudhary MI, Frey W, Ben Hadda T, Mubarak MS..  (2014)  Substituted thieno[2,3-b]thiophenes and related congeners: Synthesis, β-glucuronidase inhibition activity, crystal structure, and POM analyses.,  22  (23): [PMID:25245672] [10.1016/j.bmc.2014.08.014]

Source

Source(1):

• Scientific Literature