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ID: ALA287671
Max Phase: Preclinical
Molecular Formula: C24H24N4
Molecular Weight: 368.48
Molecule Type: Small molecule
Associated Items:
ID: ALA287671
Max Phase: Preclinical
Molecular Formula: C24H24N4
Molecular Weight: 368.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2ccc(N3CCN(Cc4c[nH]c5ncccc45)CC3)cc2)cc1
Standard InChI: InChI=1S/C24H24N4/c1-2-5-19(6-3-1)20-8-10-22(11-9-20)28-15-13-27(14-16-28)18-21-17-26-24-23(21)7-4-12-25-24/h1-12,17H,13-16,18H2,(H,25,26)
Standard InChI Key: KGZWRXWYLPRJCF-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | 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: 368.48 | Molecular Weight (Monoisotopic): 368.2001 | AlogP: 4.55 | #Rotatable Bonds: 4 |
Polar Surface Area: 35.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 8.01 | CX LogP: 4.55 | CX LogD: 3.85 |
Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.31 |
1. Huang Y, Kegeles LS, Bae S, Hwang D, Roth BL, Savage JE, Laruelle M.. (2001) Synthesis of potent and selective dopamine D(4) antagonists as candidate radioligands., 11 (11): [PMID:11378358] [10.1016/s0960-894x(01)00241-4] |
Source(1):