6-({5-[(5-carboxy-6-oxo-1,6-dihydropyridazin-3-yl)carbonyl]-4-methyl-3-phenylthieno[2,3-b]thiophen-2-yl}carbonyl)-3-oxo-2,3-dihydropyridazine-4-carboxylic acid

ID: ALA3360809

Chembl Id: CHEMBL3360809

PubChem CID: 118724506

Max Phase: Preclinical

Molecular Formula: C25H14N4O8S2

Molecular Weight: 562.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)c2cc(C(=O)O)c(=O)[nH]n2)sc2sc(C(=O)c3cc(C(=O)O)c(=O)[nH]n3)c(-c3ccccc3)c12

Standard InChI:  InChI=1S/C25H14N4O8S2/c1-9-15-16(10-5-3-2-4-6-10)20(18(31)14-8-12(24(36)37)22(33)29-27-14)39-25(15)38-19(9)17(30)13-7-11(23(34)35)21(32)28-26-13/h2-8H,1H3,(H,28,32)(H,29,33)(H,34,35)(H,36,37)

Standard InChI Key:  WHOLZTGVKLZLNV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360809

   ---

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: 562.54

Molecular Weight (Monoisotopic): 562.0253

AlogP: 2.96

#Rotatable Bonds: 7

Polar Surface Area: 200.24

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.84

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: -3.44

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -0.46

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