| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1234169
Max Phase: Preclinical
Molecular Formula: C12H22O11
Molecular Weight: 342.30
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Alpha-1,3-Mannobiose
Synonyms from Alternative Forms(1):
Canonical SMILES: OC[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H](CO)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9+,10+,11+,12-/m1/s1
Standard InChI Key: QIGJYVCQYDKYDW-LBGGPIGOSA-N
Associated Targets(non-human)
GH92 alpha-mannosidase 372 Activities
Molecule Features
| Natural Product: Yes | 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: 342.30 | Molecular Weight (Monoisotopic): 342.1162 | AlogP: -5.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 189.53 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.25 | CX Basic pKa: | CX LogP: -4.70 | CX LogD: -4.70 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.24 | Np Likeness Score: 2.24 |
References
| 1. Zhu Y, Suits MD, Thompson AJ, Chavan S, Dinev Z, Dumon C, Smith N, Moremen KW, Xiang Y, Siriwardena A, Williams SJ, Gilbert HJ, Davies GJ.. (2010) Mechanistic insights into a Ca2+-dependent family of alpha-mannosidases in a human gut symbiont., 6 (2): [PMID:20081828] [10.1038/nchembio.278] |
Source
Source(1):