ID: ALA5278254

Max Phase: Preclinical

Molecular Formula: C24H37Cl2N5O2

Molecular Weight: 498.50

Representations

Canonical SMILES:  CN1CCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C(C(=O)NC(C)(C)C)C1

Standard InChI:  InChI=1S/C24H37Cl2N5O2/c1-24(2,3)27-23(33)20-17-28(4)11-16-31(20)21(32)9-6-10-29-12-14-30(15-13-29)19-8-5-7-18(25)22(19)26/h5,7-8,20H,6,9-17H2,1-4H3,(H,27,33)

Standard InChI Key:  CMZYPGWYRMTMMW-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: 498.50

Molecular Weight (Monoisotopic): 497.2324

AlogP: 2.95

#Rotatable Bonds: 6

Polar Surface Area: 59.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.42

CX LogP: 2.79

CX LogD: 2.43

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.65

Np Likeness Score: -1.47

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