ID: ALA5280979

Max Phase: Preclinical

Molecular Formula: C28H35Cl2N5O

Molecular Weight: 528.53

Representations

Canonical SMILES:  O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2ccccc21)NC1CCCCC1

Standard InChI:  InChI=1S/C28H35Cl2N5O/c29-22-10-6-13-25(28(22)30)34-18-16-33(17-19-34)15-7-14-26-32-23-11-4-5-12-24(23)35(26)20-27(36)31-21-8-2-1-3-9-21/h4-6,10-13,21H,1-3,7-9,14-20H2,(H,31,36)

Standard InChI Key:  KRFOALSDVMLWEQ-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: 528.53

Molecular Weight (Monoisotopic): 527.2219

AlogP: 5.55

#Rotatable Bonds: 8

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: 7.63

CX LogP: 5.66

CX LogD: 5.22

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.42

Np Likeness Score: -1.92

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