ID: ALA4084285

Max Phase: Preclinical

Molecular Formula: C21H20ClN3O2

Molecular Weight: 381.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN1Cc2nc3ccccc3c(NCc3ccc(OC)c(Cl)c3)c2C1=O

Standard InChI:  InChI=1S/C21H20ClN3O2/c1-3-25-12-17-19(21(25)26)20(14-6-4-5-7-16(14)24-17)23-11-13-8-9-18(27-2)15(22)10-13/h4-10H,3,11-12H2,1-2H3,(H,23,24)

Standard InChI Key:  CPPUEDNXMVGJTE-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: 381.86

Molecular Weight (Monoisotopic): 381.1244

AlogP: 4.48

#Rotatable Bonds: 5

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.74

CX Basic pKa: 5.91

CX LogP: 3.91

CX LogD: 3.90

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -0.94

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