ID: ALA293403
Max Phase: Preclinical
Molecular Formula: C25H35ClO7
Molecular Weight: 483.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)/C1=C\[C@H](C(C)=O)[C@H](CCCC(=O)OC)OC(C)=O
Standard InChI: InChI=1S/C25H35ClO7/c1-5-6-7-8-9-10-14-25(31)16-21(26)24(30)20(25)15-19(17(2)27)22(33-18(3)28)12-11-13-23(29)32-4/h9-10,15-16,19,22,31H,5-8,11-14H2,1-4H3/b10-9-,20-15+/t19-,22+,25-/m1/s1
Standard InChI Key: AOJGKPUHSISGHQ-HYBNKAMISA-N
Molecule Features
| 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 |
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: 483.00 | Molecular Weight (Monoisotopic): 482.2071 | AlogP: 4.36 | #Rotatable Bonds: 14 |
| Polar Surface Area: 106.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.30 | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.11 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.17 | Np Likeness Score: 1.92 |
References
| 1. Verbitski SM, Mullally JE, Fitzpatrick FA, Ireland CM.. (2004) Punaglandins, chlorinated prostaglandins, function as potent Michael receptors to inhibit ubiquitin isopeptidase activity., 47 (8): [PMID:15056003] [10.1021/jm030448l] |
Source
Source(1):