3,3'-(3-Methyl-4-phenylthieno[2,3-b]thiophene-2,5-diyl)bis(3-oxo-2-(2-phenylhydrazono)propanal)

ID: ALA3360804

Chembl Id: CHEMBL3360804

PubChem CID: 118724501

Max Phase: Preclinical

Molecular Formula: C31H22N4O4S2

Molecular Weight: 578.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)/C(C=O)=N/Nc2ccccc2)sc2sc(C(=O)/C(C=O)=N/Nc3ccccc3)c(-c3ccccc3)c12

Standard InChI:  InChI=1S/C31H22N4O4S2/c1-19-25-26(20-11-5-2-6-12-20)30(28(39)24(18-37)35-33-22-15-9-4-10-16-22)41-31(25)40-29(19)27(38)23(17-36)34-32-21-13-7-3-8-14-21/h2-18,32-33H,1H3/b34-23+,35-24+

Standard InChI Key:  CEEULAVUJIWRTM-OBZMNYCPSA-N

Alternative Forms

1. Parent:

   

   ALA3360804

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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: 578.68

Molecular Weight (Monoisotopic): 578.1082

AlogP: 6.64

#Rotatable Bonds: 11

Polar Surface Area: 117.06

Molecular Species: ACID

HBA: 10

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.63

CX Basic pKa: ┄

CX LogP: 9.51

CX LogD: 6.92

Aromatic Rings: 5

Heavy Atoms: 41

QED Weighted: 0.06

Np Likeness Score: -0.36

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