ID: ALA2063816

Max Phase: Preclinical

Molecular Formula: C21H27NO6

Molecular Weight: 389.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OC)c(OC)c1

Standard InChI:  InChI=1S/C21H27NO6/c1-7-27-20(23)17-12(3)22-13(4)18(21(24)28-8-2)19(17)14-9-10-15(25-5)16(11-14)26-6/h9-11,19,22H,7-8H2,1-6H3

Standard InChI Key:  GIYFJYMMDKPPIX-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: 389.45

Molecular Weight (Monoisotopic): 389.1838

AlogP: 3.06

#Rotatable Bonds: 7

Polar Surface Area: 83.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.27

CX LogD: 2.27

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -0.35

References

1. Visentin S, Ermondi G, Medana C, Pedemonte N, Galietta L, Caron G..  (2012)  Ligand-based design, in silico ADME-Tox filtering, synthesis and biological evaluation to discover new soluble 1,4-DHP-based CFTR activators.,  55  [PMID:22889557] [10.1016/j.ejmech.2012.07.017]

2. Murthy YL, Rajack A, Taraka Ramji M, Jeson babu J, Praveen Ch, Aruna Lakshmi K..  (2012)  Design, solvent free synthesis, and antimicrobial evaluation of 1,4 dihydropyridines.,  22  (18): [PMID:22901391] [10.1016/j.bmcl.2012.05.003]

3. Niaz H, Kashtoh H, Khan JA, Khan A, Wahab AT, Alam MT, Khan KM, Perveen S, Choudhary MI..  (2015)  Synthesis of diethyl 4-substituted-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylates as a new series of inhibitors against yeast α-glucosidase.,  95  [PMID:25817770] [10.1016/j.ejmech.2015.03.018]

Source

Source(1):

• Scientific Literature