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ID: ALA5280677
Max Phase: Preclinical
Molecular Formula: C24H32Cl2N4O2
Molecular Weight: 479.45
Associated Items:
ID: ALA5280677
Max Phase: Preclinical
Molecular Formula: C24H32Cl2N4O2
Molecular Weight: 479.45
Associated Items:
Canonical SMILES: O=C(CCCN1CCN(c2cccc(Cl)c2Cl)CC1)N1C=CN(C2CCCCC2)C(=O)C1
Standard InChI: InChI=1S/C24H32Cl2N4O2/c25-20-8-4-9-21(24(20)26)28-14-12-27(13-15-28)11-5-10-22(31)29-16-17-30(23(32)18-29)19-6-2-1-3-7-19/h4,8-9,16-17,19H,1-3,5-7,10-15,18H2
Standard InChI Key: NMXGNEXAVXBXLG-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 479.45 | Molecular Weight (Monoisotopic): 478.1902 | AlogP: 4.37 | #Rotatable Bonds: 6 |
Polar Surface Area: 47.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 7.30 | CX LogP: 3.60 | CX LogD: 3.35 |
Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.61 | Np Likeness Score: -1.00 |
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(1):