ID: ALA5268231

Max Phase: Preclinical

Molecular Formula: C23H34Cl2N4O2

Molecular Weight: 469.46

Representations

Canonical SMILES:  CN(CC(=O)NC1CCCCC1)C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1

Standard InChI:  InChI=1S/C23H34Cl2N4O2/c1-27(17-21(30)26-18-7-3-2-4-8-18)22(31)11-6-12-28-13-15-29(16-14-28)20-10-5-9-19(24)23(20)25/h5,9-10,18H,2-4,6-8,11-17H2,1H3,(H,26,30)

Standard InChI Key:  ZQUYISBPDUWNLC-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: 469.46

Molecular Weight (Monoisotopic): 468.2059

AlogP: 3.80

#Rotatable Bonds: 8

Polar Surface Area: 55.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.28

CX LogP: 3.47

CX LogD: 3.23

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.77

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