ID: ALA5269858

Max Phase: Preclinical

Molecular Formula: C25H35Cl2N5O3

Molecular Weight: 524.49

Representations

Canonical SMILES:  O=C1NCCN(C(=O)CCCN2CCN(c3cccc(Cl)c3Cl)CC2)C1C(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C25H35Cl2N5O3/c26-19-8-4-9-20(22(19)27)31-16-14-30(15-17-31)12-5-10-21(33)32-13-11-28-24(34)23(32)25(35)29-18-6-2-1-3-7-18/h4,8-9,18,23H,1-3,5-7,10-17H2,(H,28,34)(H,29,35)

Standard InChI Key:  JUBQDBNTYKHXPJ-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: 524.49

Molecular Weight (Monoisotopic): 523.2117

AlogP: 2.67

#Rotatable Bonds: 7

Polar Surface Area: 84.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.46

CX Basic pKa: 7.28

CX LogP: 2.71

CX LogD: 2.47

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.32

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