ID: ALA49274
Chembl Id: CHEMBL49274
PubChem CID: 9832051
Max Phase: Preclinical
Molecular Formula: C42H68O12
Molecular Weight: 764.99
Molecule Type: Small molecule
Associated Items:
Synonyms: Dinactin | Dinactin|CHEMBL49274|(1S,2S,5S,7S,10R,11R,14R,16R,19S,20S,23S,25S,28R,29R,32R,34R)-5,23-Diethyl-2,11,14,20,29,32-hexamethyl-4,13,22,31,37,38,39,40-octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone
Canonical SMILES: CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](CC)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1
Standard InChI: InChI=1S/C42H68O12/c1-9-29-21-33-13-17-35(51-33)25(5)39(43)47-24(4)20-32-12-16-38(50-32)28(8)42(46)54-30(10-2)22-34-14-18-36(52-34)26(6)40(44)48-23(3)19-31-11-15-37(49-31)27(7)41(45)53-29/h23-38H,9-22H2,1-8H3/t23-,24-,25-,26-,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,37+,38+/m1/s1
Standard InChI Key: ZBDGIMZKOJALMU-CHEBUGGVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 764.99 | Molecular Weight (Monoisotopic): 764.4711 | AlogP: 6.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 142.12 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.48 | CX LogD: 6.48 |
| Aromatic Rings: 0 | Heavy Atoms: 54 | QED Weighted: 0.22 | Np Likeness Score: 0.60 |
| 1. Lee JW, Priestley ND.. (1998) A free energy calculation can be used to predict K(+)-binding constants for new macrotetrolide antibiotics., 8 (13): [PMID:9873423] [10.1016/s0960-894x(98)00300-x] |
| 2. Harinantenaina Rakotondraibe L, Rasolomampianina R, Park HY, Li J, Slebodnik C, Brodie PJ, Blasiak LC, Hill R, TenDyke K, Shen Y, Cassera MB, Rejo F, Kingston DG.. (2015) Antiproliferative and antiplasmodial compounds from selected Streptomyces species., 25 (23): [PMID:26508548] [10.1016/j.bmcl.2015.07.103] |
Source(1):
