ID: ALA200440
Chembl Id: CHEMBL200440
PubChem CID: 44406623
Max Phase: Preclinical
Molecular Formula: C7H11NO3
Molecular Weight: 157.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(O)C(O)C2CCCN12
Standard InChI: InChI=1S/C7H11NO3/c9-5-4-2-1-3-8(4)7(11)6(5)10/h4-6,9-10H,1-3H2
Standard InChI Key: ADSLGPSVITYQPB-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 |
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| Molecular Weight: 157.17 | Molecular Weight (Monoisotopic): 157.0739 | AlogP: -1.29 | #Rotatable Bonds: 0 |
| Polar Surface Area: 60.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.13 | CX Basic pKa: | CX LogP: -1.52 | CX LogD: -1.52 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.46 | Np Likeness Score: 1.17 |
| 1. Coutrot P, Claudel S, Didierjean C, Grison C.. (2006) Stereoselective synthesis and glycosidase inhibitory activity of 3,4-dihydroxy-pyrrolidin-2-one, 3,4-dihydroxy-piperidin-2-one and 1,2-dihydroxy-pyrrolizidin-3-one., 16 (2): [PMID:16271473] [10.1016/j.bmcl.2005.09.068] |
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