ID: ALA2359240

Max Phase: Preclinical

Molecular Formula: C23H23N3O5S

Molecular Weight: 453.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC(=O)N1CCc2cc(-c3csc(NC(=O)c4cc(OC)cc(OC)c4)n3)ccc21

Standard InChI:  InChI=1S/C23H23N3O5S/c1-29-12-21(27)26-7-6-15-8-14(4-5-20(15)26)19-13-32-23(24-19)25-22(28)16-9-17(30-2)11-18(10-16)31-3/h4-5,8-11,13H,6-7,12H2,1-3H3,(H,24,25,28)

Standard InChI Key:  QKSHBFODFUXUIY-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: 453.52

Molecular Weight (Monoisotopic): 453.1358

AlogP: 3.62

#Rotatable Bonds: 7

Polar Surface Area: 89.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.71

CX Basic pKa:

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

2. Dockendorff C, Faloon PW, Germain A, Yu M, Youngsaye W, Nag PP, Bennion M, Penman M, Nieland TJ, Dandapani S, Perez JR, Munoz B, Palmer MA, Schreiber SL, Krieger M..  (2015)  Discovery of bisamide-heterocycles as inhibitors of scavenger receptor BI (SR-BI)-mediated lipid uptake.,  25  (12): [PMID:25958245] [10.1016/j.bmcl.2015.03.074]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays