ID: ALA5266559

Max Phase: Preclinical

Molecular Formula: C19H19ClN4O

Molecular Weight: 354.84

Representations

Canonical SMILES:  Oc1cc(CN2CCN(c3ccccn3)CC2)c(Cl)c2cccnc12

Standard InChI:  InChI=1S/C19H19ClN4O/c20-18-14(12-16(25)19-15(18)4-3-7-22-19)13-23-8-10-24(11-9-23)17-5-1-2-6-21-17/h1-7,12,25H,8-11,13H2

Standard InChI Key:  CIQQQICTDWZODG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 354.84

Molecular Weight (Monoisotopic): 354.1247

AlogP: 3.31

#Rotatable Bonds: 3

Polar Surface Area: 52.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.28

CX Basic pKa: 6.50

CX LogP: 3.34

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.31

References

1. Mallo-Abreu A, Reyes-Resina I, Azuaje J, Franco R, García-Rey A, Majellaro M, Miranda-Pastoriza D, García-Mera X, Jespers W, Gutiérrez-de-Terán H, Navarro G, Sotelo E..  (2021)  Potent and Subtype-Selective Dopamine D₂ Receptor Biased Partial Agonists Discovered via an Ugi-Based Approach.,  64  (12.0): [PMID:34110150] [10.1021/acs.jmedchem.1c00704]

Source

Source(1):

• Scientific Literature