ID: ALA5281787

Max Phase: Preclinical

Molecular Formula: C30H37Cl2N5O

Molecular Weight: 554.57

Representations

Canonical SMILES:  Cn1c(CCCN2CCN(c3cccc(Cl)c3Cl)CC2)nc(-c2ccccc2)c1C(=O)NC1CCCCC1

Standard InChI:  InChI=1S/C30H37Cl2N5O/c1-35-26(16-9-17-36-18-20-37(21-19-36)25-15-8-14-24(31)27(25)32)34-28(22-10-4-2-5-11-22)29(35)30(38)33-23-12-6-3-7-13-23/h2,4-5,8,10-11,14-15,23H,3,6-7,9,12-13,16-21H2,1H3,(H,33,38)

Standard InChI Key:  YOHLTWMPXNQOAA-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: 554.57

Molecular Weight (Monoisotopic): 553.2375

AlogP: 6.21

#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: 7.50

CX LogP: 6.39

CX LogD: 6.04

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -1.42

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