6,6'-(3-methyl-4-phenylthieno[2,3-b]thiophene-2,5-diyl)bis(2-oxo-1,2-dihydropyridine-3-carboxylic acid)

ID: ALA3360811

Chembl Id: CHEMBL3360811

PubChem CID: 118724508

Max Phase: Preclinical

Molecular Formula: C25H16N2O6S2

Molecular Weight: 504.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(-c2ccc(C(=O)O)c(=O)[nH]2)sc2sc(-c3ccc(C(=O)O)c(=O)[nH]3)c(-c3ccccc3)c12

Standard InChI:  InChI=1S/C25H16N2O6S2/c1-11-17-18(12-5-3-2-4-6-12)20(16-10-8-14(24(32)33)22(29)27-16)35-25(17)34-19(11)15-9-7-13(23(30)31)21(28)26-15/h2-10H,1H3,(H,26,28)(H,27,29)(H,30,31)(H,32,33)

Standard InChI Key:  VETJWKIGCBIFTE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360811

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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: 504.55

Molecular Weight (Monoisotopic): 504.0450

AlogP: 5.05

#Rotatable Bonds: 5

Polar Surface Area: 140.32

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.35

CX Basic pKa: ┄

CX LogP: 3.27

CX LogD: -3.38

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.25

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