ID: ALA3360797

Max Phase: Preclinical

Molecular Formula: C23H24N2O2S2

Molecular Weight: 424.59

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H24N2O2S2/c1-15-19-20(16-9-7-6-8-10-16)22(18(27)12-14-25(4)5)29-23(19)28-21(15)17(26)11-13-24(2)3/h6-14H,1-5H3/b13-11+,14-12+

Standard InChI Key:  KRYPLYYBEIYRQT-PHEQNACWSA-N

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

Properties

Molecular Weight: 424.59

Molecular Weight (Monoisotopic): 424.1279

AlogP: 5.45

#Rotatable Bonds: 7

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.21

CX LogD: 5.21

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.37

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