ID: ALA5278601

Max Phase: Preclinical

Molecular Formula: C29H29Br2Cl2N5O

Molecular Weight: 694.30

Representations

Canonical SMILES:  O=C(Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc2cc(Br)c(Br)cc21)NCc1ccccc1

Standard InChI:  InChI=1S/C29H29Br2Cl2N5O/c30-21-16-24-26(17-22(21)31)38(19-28(39)34-18-20-6-2-1-3-7-20)27(35-24)10-5-11-36-12-14-37(15-13-36)25-9-4-8-23(32)29(25)33/h1-4,6-9,16-17H,5,10-15,18-19H2,(H,34,39)

Standard InChI Key:  AKQWVRLMOLBNQU-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: 694.30

Molecular Weight (Monoisotopic): 691.0116

AlogP: 6.94

#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: 13.80

CX Basic pKa: 7.63

CX LogP: 7.13

CX LogD: 6.69

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -1.73

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