ID: ALA5266508

Max Phase: Preclinical

Molecular Formula: C23H33Cl2N5O3

Molecular Weight: 498.46

Representations

Canonical SMILES:  CC(C)(C)NC(=O)C1C(=O)NCCN1C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1

Standard InChI:  InChI=1S/C23H33Cl2N5O3/c1-23(2,3)27-22(33)20-21(32)26-9-11-30(20)18(31)8-5-10-28-12-14-29(15-13-28)17-7-4-6-16(24)19(17)25/h4,6-7,20H,5,8-15H2,1-3H3,(H,26,32)(H,27,33)

Standard InChI Key:  APQWXABKECJSIH-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: 498.46

Molecular Weight (Monoisotopic): 497.1960

AlogP: 2.14

#Rotatable Bonds: 6

Polar Surface Area: 84.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.46

CX Basic pKa: 7.28

CX LogP: 1.97

CX LogD: 1.73

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.59

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