ID: ALA2312792
PubChem CID: 71546706
Max Phase: Preclinical
Molecular Formula: C52H98O13
Molecular Weight: 931.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCC(CCCCCCCC)CCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCC(CCCCCCCC)CCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C52H98O13/c1-5-9-13-17-21-25-29-39(30-26-22-18-14-10-6-2)33-35-43(53)61-37-41-45(55)47(57)49(59)51(63-41)65-52-50(60)48(58)46(56)42(64-52)38-62-44(54)36-34-40(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h39-42,45-52,55-60H,5-38H2,1-4H3/t41-,42-,45-,46-,47+,48+,49-,50-,51-,52-/m1/s1
Standard InChI Key: MROBTESPVSUSEJ-BMEIZMHNSA-N
Molfile:
RDKit 2D
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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: 931.34 | Molecular Weight (Monoisotopic): 930.7007 | AlogP: 9.50 | #Rotatable Bonds: 40 |
| 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: 12.38 | CX LogD: 12.38 |
| Aromatic Rings: ┄ | Heavy Atoms: 65 | QED Weighted: 0.03 | Np Likeness Score: 0.76 |
| 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):