ID: ALA5266395

Max Phase: Preclinical

Molecular Formula: C25H28Cl2N4O2

Molecular Weight: 487.43

Representations

Canonical SMILES:  O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)N1C=CN(Cc2ccccc2)C(=O)C1

Standard InChI:  InChI=1S/C25H28Cl2N4O2/c26-21-8-4-9-22(25(21)27)29-14-12-28(13-15-29)11-5-10-23(32)31-17-16-30(24(33)19-31)18-20-6-2-1-3-7-20/h1-4,6-9,16-17H,5,10-15,18-19H2

Standard InChI Key:  NKFOMNCXPUBCJT-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: 487.43

Molecular Weight (Monoisotopic): 486.1589

AlogP: 4.24

#Rotatable Bonds: 7

Polar Surface Area: 47.10

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.30

CX LogP: 3.53

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -1.14

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