ID: ALA5281830

Max Phase: Preclinical

Molecular Formula: C31H33Cl2N5O

Molecular Weight: 562.55

Representations

Canonical SMILES:  Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)c1C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C31H33Cl2N5O/c1-36-27(16-9-17-37-18-20-38(21-19-37)26-15-8-14-25(32)28(26)33)35-29(24-12-6-3-7-13-24)30(36)31(39)34-22-23-10-4-2-5-11-23/h2-8,10-15H,9,16-22H2,1H3,(H,34,39)

Standard InChI Key:  RDAMHUJTGOWZOX-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: 562.55

Molecular Weight (Monoisotopic): 561.2062

AlogP: 6.08

#Rotatable Bonds: 9

Polar Surface Area: 53.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.50

CX LogP: 6.32

CX LogD: 5.97

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -1.48

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