ID: ALA5271166

Max Phase: Preclinical

Molecular Formula: C29H22N4O4S2

Molecular Weight: 554.65

Representations

Canonical SMILES:  Cc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(c3ccc(C(=O)NCC(=O)O)cc3)C2=O)c1

Standard InChI:  InChI=1S/C29H22N4O4S2/c1-18-6-5-7-20(14-18)26-21(17-32(31-26)22-8-3-2-4-9-22)15-24-28(37)33(29(38)39-24)23-12-10-19(11-13-23)27(36)30-16-25(34)35/h2-15,17H,16H2,1H3,(H,30,36)(H,34,35)/b24-15-

Standard InChI Key:  LQCGKRZXFCMSPP-IWIPYMOSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 554.65

Molecular Weight (Monoisotopic): 554.1082

AlogP: 5.07

#Rotatable Bonds: 7

Polar Surface Area: 104.53

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.28

CX Basic pKa: 1.28

CX LogP: 5.71

CX LogD: 2.37

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -1.96

References

1. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A..  (2020)  Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus.,  207  [PMID:32871344] [10.1016/j.ejmech.2020.112742]

Source

Source(1):

• Scientific Literature