1,1'-(6,6'-(3-methyl-4-phenylthieno[2,3-b]thiophene-2,5-diyl)bis(2-methylpyridine-6,3-diyl))diethanone

ID: ALA3360806

Chembl Id: CHEMBL3360806

PubChem CID: 118724503

Max Phase: Preclinical

Molecular Formula: C29H24N2O2S2

Molecular Weight: 496.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(-c2sc3sc(-c4ccc(C(C)=O)c(C)n4)c(-c4ccccc4)c3c2C)nc1C

Standard InChI:  InChI=1S/C29H24N2O2S2/c1-15-25-26(20-9-7-6-8-10-20)28(24-14-12-22(19(5)33)17(3)31-24)35-29(25)34-27(15)23-13-11-21(18(4)32)16(2)30-23/h6-14H,1-5H3

Standard InChI Key:  HXVYBSFJDQZOBV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3360806

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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: 496.66

Molecular Weight (Monoisotopic): 496.1279

AlogP: 8.08

#Rotatable Bonds: 5

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.08

CX LogP: 6.15

CX LogD: 6.15

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -0.39

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