ID: ALA4096417

Max Phase: Preclinical

Molecular Formula: C23H24ClN3O2

Molecular Weight: 409.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CNc2c3c(nc4ccccc24)CN(C(C)(C)C)C3=O)cc1Cl

Standard InChI:  InChI=1S/C23H24ClN3O2/c1-23(2,3)27-13-18-20(22(27)28)21(15-7-5-6-8-17(15)26-18)25-12-14-9-10-19(29-4)16(24)11-14/h5-11H,12-13H2,1-4H3,(H,25,26)

Standard InChI Key:  KLQVWLGNTDIVHJ-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: 409.92

Molecular Weight (Monoisotopic): 409.1557

AlogP: 5.26

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.71

CX Basic pKa: 5.91

CX LogP: 4.61

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.64

Np Likeness Score: -0.85

References

1. Fiorito J, Vendome J, Saeed F, Staniszewski A, Zhang H, Yan S, Deng SX, Arancio O, Landry DW..  (2017)  Identification of a Novel 1,2,3,4-Tetrahydrobenzo[b][1,6]naphthyridine Analogue as a Potent Phosphodiesterase 5 Inhibitor with Improved Aqueous Solubility for the Treatment of Alzheimer's Disease.,  60  (21): [PMID:28985058] [10.1021/acs.jmedchem.7b00979]

Source

Source(1):

• Scientific Literature