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ID: ALA504482
Max Phase: Preclinical
Molecular Formula: C6H12NO2P
Molecular Weight: 161.14
Molecule Type: Small molecule
Associated Items:
ID: ALA504482
Max Phase: Preclinical
Molecular Formula: C6H12NO2P
Molecular Weight: 161.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CP(=O)(O)C1=CCC(N)C1
Standard InChI: InChI=1S/C6H12NO2P/c1-10(8,9)6-3-2-5(7)4-6/h3,5H,2,4,7H2,1H3,(H,8,9)
Standard InChI Key: COSQDVKDGWGBPW-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: 161.14 | Molecular Weight (Monoisotopic): 161.0606 | AlogP: 0.89 | #Rotatable Bonds: 1 |
Polar Surface Area: 63.32 | Molecular Species: ZWITTERION | HBA: 2 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 3.61 | CX Basic pKa: 10.37 | CX LogP: -2.39 | CX LogD: -2.39 |
Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.56 | Np Likeness Score: 0.80 |
1. Kumar RJ, Chebib M, Hibbs DE, Kim HL, Johnston GA, Salam NK, Hanrahan JR.. (2008) Novel gamma-aminobutyric acid rho1 receptor antagonists; synthesis, pharmacological activity and structure-activity relationships., 51 (13): [PMID:18528996] [10.1021/jm7015842] |
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