ID: ALA5278239

Max Phase: Preclinical

Molecular Formula: C24H30Cl2N4O2

Molecular Weight: 477.44

Representations

Canonical SMILES:  CN(CC(=O)NCc1ccccc1)C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1

Standard InChI:  InChI=1S/C24H30Cl2N4O2/c1-28(18-22(31)27-17-19-7-3-2-4-8-19)23(32)11-6-12-29-13-15-30(16-14-29)21-10-5-9-20(25)24(21)26/h2-5,7-10H,6,11-18H2,1H3,(H,27,31)

Standard InChI Key:  WNSAXKBODJJHCF-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: 477.44

Molecular Weight (Monoisotopic): 476.1746

AlogP: 3.67

#Rotatable Bonds: 9

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: 3.40

CX LogD: 3.16

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -1.79

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