6-(5-(5-Cyano-6-oxo-1,6-dihydropyridin-2-yl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid

ID: ALA3360810

Chembl Id: CHEMBL3360810

Max Phase: Preclinical

Molecular Formula: C25H15N3O4S2

Molecular Weight: 485.55

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H15N3O4S2/c1-12-18-19(13-5-3-2-4-6-13)21(17-9-7-14(11-26)22(29)27-17)34-25(18)33-20(12)16-10-8-15(24(31)32)23(30)28-16/h2-10H,1H3,(H,27,29)(H,28,30)(H,31,32)

Standard InChI Key:  HFJQNCIFYNULSY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360810

   ---

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: 485.55

Molecular Weight (Monoisotopic): 485.0504

AlogP: 5.22

#Rotatable Bonds: 4

Polar Surface Area: 126.81

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.72

CX Basic pKa: ┄

CX LogP: 3.49

CX LogD: -0.33

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: -0.58

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