ID: ALA1164066

Max Phase: Preclinical

Molecular Formula: C23H23NO

Molecular Weight: 329.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)CC(=O)C2=C(C1)NC(c1ccccc1)=CC2c1ccccc1

Standard InChI:  InChI=1S/C23H23NO/c1-23(2)14-20-22(21(25)15-23)18(16-9-5-3-6-10-16)13-19(24-20)17-11-7-4-8-12-17/h3-13,18,24H,14-15H2,1-2H3

Standard InChI Key:  DCKQOTCYLKBLLM-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: 329.44

Molecular Weight (Monoisotopic): 329.1780

AlogP: 5.06

#Rotatable Bonds: 2

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -0.07

References

1. Kumar A, Sharma S, Tripathi VD, Maurya RA, Srivastava SP, Bhatia G, Tamrakar AK, Srivastava AK..  (2010)  Design and synthesis of 2,4-disubstituted polyhydroquinolines as prospective antihyperglycemic and lipid modulating agents.,  18  (11): [PMID:20471838] [10.1016/j.bmc.2009.11.061]

2. Tenti G, Parada E, León R, Egea J, Martínez-Revelles S, Briones AM, Sridharan V, López MG, Ramos MT, Menéndez JC..  (2014)  New 5-unsubstituted dihydropyridines with improved CaV1.3 selectivity as potential neuroprotective agents against ischemic injury.,  57  (10): [PMID:24754640] [10.1021/jm500263v]

Source

Source(1):

• Scientific Literature