ID: ALA5270832

Max Phase: Preclinical

Molecular Formula: C26H39Cl2N5O2

Molecular Weight: 524.54

Representations

Canonical SMILES:  CN1CCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C(C(=O)NC2CCCCC2)C1

Standard InChI:  InChI=1S/C26H39Cl2N5O2/c1-30-13-18-33(23(19-30)26(35)29-20-7-3-2-4-8-20)24(34)11-6-12-31-14-16-32(17-15-31)22-10-5-9-21(27)25(22)28/h5,9-10,20,23H,2-4,6-8,11-19H2,1H3,(H,29,35)

Standard InChI Key:  WZVSGKQRSIHTAZ-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: 524.54

Molecular Weight (Monoisotopic): 523.2481

AlogP: 3.49

#Rotatable Bonds: 7

Polar Surface Area: 59.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.43

CX LogP: 3.53

CX LogD: 3.17

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.59

Np Likeness Score: -1.46

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