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ID: ALA534944
Max Phase: Preclinical
Molecular Formula: C21H32Cl2N2O
Molecular Weight: 326.48
Molecule Type: Small molecule
Associated Items:
ID: ALA534944
Max Phase: Preclinical
Molecular Formula: C21H32Cl2N2O
Molecular Weight: 326.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.c1ccc2c(C3CCN(CCCN4CCCCC4)CC3)coc2c1
Standard InChI: InChI=1S/C21H30N2O.2ClH/c1-4-11-22(12-5-1)13-6-14-23-15-9-18(10-16-23)20-17-24-21-8-3-2-7-19(20)21;;/h2-3,7-8,17-18H,1,4-6,9-16H2;2*1H
Standard InChI Key: RTEHYRKTDNRHNE-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: 326.48 | Molecular Weight (Monoisotopic): 326.2358 | AlogP: 4.49 | #Rotatable Bonds: 5 |
Polar Surface Area: 19.62 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 9.57 | CX LogP: 3.55 | CX LogD: 1.18 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -0.40 |
1. Hayashi R, Ohmori E, Isogaya M, Moriwaki M, Kumagai H.. (2006) Design and synthesis of selective alpha1B adrenoceptor antagonists., 16 (15): [PMID:16723224] [10.1016/j.bmcl.2006.05.002] |
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