ID: ALA2070326

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)C1c1cc(OC)ccc1OC

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

Standard InChI Key:  BGUBVAAUNUDNDZ-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: -0.41

References

1. 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]

Source

Source(1):

• Scientific Literature