ID: ALA2260188

Max Phase: Preclinical

Molecular Formula: C31H31N3O5S

Molecular Weight: 557.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1nc2c(C)cc(-c3ccccc3)cc2n1CCOc1ccc(CC2SC(=O)NC2=O)cc1C(=O)OC

Standard InChI:  InChI=1S/C31H31N3O5S/c1-4-8-27-32-28-19(2)15-22(21-9-6-5-7-10-21)18-24(28)34(27)13-14-39-25-12-11-20(16-23(25)30(36)38-3)17-26-29(35)33-31(37)40-26/h5-7,9-12,15-16,18,26H,4,8,13-14,17H2,1-3H3,(H,33,35,37)

Standard InChI Key:  MARBDPRGPCDNDA-UHFFFAOYSA-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: 557.67

Molecular Weight (Monoisotopic): 557.1984

AlogP: 5.72

#Rotatable Bonds: 10

Polar Surface Area: 99.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.71

CX Basic pKa: 5.93

CX LogP: 6.14

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.25

Np Likeness Score: -0.82

References

1. Chittiboyina AG, Mizuno CS, Desai PV, Patny A, Kurtz TW, Pershadsingh HA, Speth RC, Karamyan V, Avery MA.  (2009)  Design, synthesis, and docking studies of novel telmisartanglitazone hybrid analogs for the treatment of metabolic syndrome,  18  (7): [10.1007/s00044-008-9152-x]

Source

Source(1):

• Scientific Literature