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ID: ALA79727
Max Phase: Preclinical
Molecular Formula: C5H12N2O2
Molecular Weight: 132.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCC1NCC(O)C1O
Standard InChI: InChI=1S/C5H12N2O2/c6-1-3-5(9)4(8)2-7-3/h3-5,7-9H,1-2,6H2
Standard InChI Key: PTUICKYMXFZVGV-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 132.16 | Molecular Weight (Monoisotopic): 132.0899 | AlogP: -2.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.51 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 9.57 | CX LogP: -2.36 | CX LogD: -4.56 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.32 | Np Likeness Score: 2.08 |
References
| 1. Popowycz F, Gerber-Lemaire S, Demange R, Rodriguez-García E, Asenjo AT, Robina I, Vogel P.. (2001) Derivatives of (2R,3R,4S)-2-aminomethylpyrrolidine-3,4-diol are selective alpha-mannosidase inhibitors., 11 (18): [PMID:11549453] [10.1016/s0960-894x(01)00477-2] |
