ID: ALA2312793
PubChem CID: 71546858
Max Phase: Preclinical
Molecular Formula: C56H106O13
Molecular Weight: 987.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCC(CCCCCCCCC)CCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCC(CCCCCCCCC)CCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C56H106O13/c1-5-9-13-17-21-25-29-33-43(34-30-26-22-18-14-10-6-2)37-39-47(57)65-41-45-49(59)51(61)53(63)55(67-45)69-56-54(64)52(62)50(60)46(68-56)42-66-48(58)40-38-44(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h43-46,49-56,59-64H,5-42H2,1-4H3/t45-,46-,49-,50-,51+,52+,53-,54-,55-,56-/m1/s1
Standard InChI Key: ATPGTAUJSITPSF-LXOQPCSCSA-N
Molfile:
RDKit 2D
70 71 0 0 0 0 0 0 0 0999 V2000
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M END| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 987.45 | Molecular Weight (Monoisotopic): 986.7633 | AlogP: 11.06 | #Rotatable Bonds: 44 |
| Polar Surface Area: 201.67 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 6 |
| #RO5 Violations: 4 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 11.91 | CX Basic pKa: ┄ | CX LogP: 14.16 | CX LogD: 14.16 |
| Aromatic Rings: ┄ | Heavy Atoms: 69 | QED Weighted: 0.02 | Np Likeness Score: 0.72 |
| 1. Yamamoto H, Oda M, Nakano M, Watanabe N, Yabiku K, Shibutani M, Inoue M, Imagawa H, Nagahama M, Himeno S, Setsu K, Sakurai J, Nishizawa M.. (2013) Development of vizantin, a safe immunostimulant, based on the structure-activity relationship of trehalose-6,6'-dicorynomycolate., 56 (1): [PMID:23210481] [10.1021/jm3016443] |
Source(1):