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ID: ALA557584
Max Phase: Preclinical
Molecular Formula: C22H35Cl2N3
Molecular Weight: 339.53
Molecule Type: Small molecule
Associated Items:
ID: ALA557584
Max Phase: Preclinical
Molecular Formula: C22H35Cl2N3
Molecular Weight: 339.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cl.c1ccc2c(C3CCN(CCCCN4CCCCC4)CC3)c[nH]c2c1
Standard InChI: InChI=1S/C22H33N3.2ClH/c1-4-12-24(13-5-1)14-6-7-15-25-16-10-19(11-17-25)21-18-23-22-9-3-2-8-20(21)22;;/h2-3,8-9,18-19,23H,1,4-7,10-17H2;2*1H
Standard InChI Key: SXYHQSKOLZQQPS-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: 339.53 | Molecular Weight (Monoisotopic): 339.2674 | AlogP: 4.61 | #Rotatable Bonds: 6 |
Polar Surface Area: 22.27 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 10.07 | CX LogP: 4.01 | CX LogD: -0.33 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -0.68 |
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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