ID: ALA241133
Chembl Id: CHEMBL241133
PubChem CID: 23634795
Max Phase: Preclinical
Molecular Formula: C9H17NO4
Molecular Weight: 203.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@@H]1CCN2C[C@H](O)[C@@H](O)[C@H](O)[C@@H]12
Standard InChI: InChI=1S/C9H17NO4/c11-4-5-1-2-10-3-6(12)8(13)9(14)7(5)10/h5-9,11-14H,1-4H2/t5-,6-,7+,8+,9+/m0/s1
Standard InChI Key: SFCAIHRLPSMRRE-OFPUPOEVSA-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: 203.24 | Molecular Weight (Monoisotopic): 203.1158 | AlogP: -2.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 84.16 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.92 | CX Basic pKa: 9.32 | CX LogP: -2.44 | CX LogD: -4.35 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.39 | Np Likeness Score: 1.89 |
| 1. Vyavahare VP, Chakraborty C, Maity B, Chattopadhyay S, Puranik VG, Dhavale DD.. (2007) Synthesis of 1-deoxy-1-hydroxymethyl- and 1-deoxy-1-epi-hydroxymethyl castanospermine as new potential immunomodulating agents., 50 (22): [PMID:17918922] [10.1021/jm070660f] |
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