3-(Dimethylamino)-1-(5-(6-(5-((E)-3-(dimethylamino)acryloyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl)nicotinoyl)-3-methyl-4-phenylthieno[2,3-b]thiophen-2-yl)prop-2-en-1-one

ID: ALA3360800

Chembl Id: CHEMBL3360800

PubChem CID: 118724497

Max Phase: Preclinical

Molecular Formula: C42H35N3O3S4

Molecular Weight: 758.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)/C=C/N(C)C)sc2sc(C(=O)c3ccc(-c4sc5sc(C(=O)/C=C/N(C)C)c(-c6ccccc6)c5c4C)nc3)c(-c3ccccc3)c12

Standard InChI:  InChI=1S/C42H35N3O3S4/c1-24-32-34(26-13-9-7-10-14-26)39(31(47)20-22-45(5)6)51-41(32)49-37(24)29-18-17-28(23-43-29)36(48)40-35(27-15-11-8-12-16-27)33-25(2)38(50-42(33)52-40)30(46)19-21-44(3)4/h7-23H,1-6H3/b21-19+,22-20+

Standard InChI Key:  RZRBNJJRQXJGCC-FLFKKZLDSA-N

Alternative Forms

1. Parent:

   

   ALA3360800

   ---

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: 758.03

Molecular Weight (Monoisotopic): 757.1561

AlogP: 11.00

#Rotatable Bonds: 11

Polar Surface Area: 70.58

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.67

CX LogP: 10.79

CX LogD: 10.79

Aromatic Rings: 7

Heavy Atoms: 52

QED Weighted: 0.10

Np Likeness Score: -0.50

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