ID: ALA406220
Max Phase: Preclinical
Molecular Formula: C41H68O14
Molecular Weight: 784.98
Molecule Type: Small molecule
Associated Items:
Synonyms (1): tautomycin diacid
Synonyms from Alternative Forms(1):
Canonical SMILES: CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)/C(C(=O)O)=C(\C)C(=O)O)C(C)C
Standard InChI: InChI=1S/C41H68O14/c1-21(2)36(53-34(47)20-31(45)35(40(50)51)27(8)39(48)49)38(52-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(55-37)17-15-23(4)33(54-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3,(H,48,49)(H,50,51)/b35-27-/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38-,41+/m0/s1
Standard InChI Key: FLYBGKSOQRCWMB-SPVJCFRKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 784.98 | Molecular Weight (Monoisotopic): 784.4609 | AlogP: 4.87 | #Rotatable Bonds: 22 |
| Polar Surface Area: 223.42 | Molecular Species: ACID | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.00 | CX Basic pKa: | CX LogP: 5.41 | CX LogD: -0.25 |
| Aromatic Rings: 0 | Heavy Atoms: 55 | QED Weighted: 0.07 | Np Likeness Score: 1.58 |
| 1. Sydnes MO, Kuse M, Kurono M, Shimomura A, Ohinata H, Takai A, Isobe M.. (2008) Protein phosphatase inhibitory activity of tautomycin photoaffinity probes evaluated at femto-molar level., 16 (4): [PMID:18061458] [10.1016/j.bmc.2007.11.034] |
Source(1):
