ID: ALA61953
Max Phase: Preclinical
Molecular Formula: C25H33ClO8
Molecular Weight: 496.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC/C=C/C/C=C\C[C@@]1(O)C=C(Cl)C(=O)/C1=C/[C@H](OC(C)=O)[C@H](CCCC(=O)OC)OC(C)=O
Standard InChI: InChI=1S/C25H33ClO8/c1-5-6-7-8-9-10-14-25(31)16-20(26)24(30)19(25)15-22(34-18(3)28)21(33-17(2)27)12-11-13-23(29)32-4/h6-7,9-10,15-16,21-22,31H,5,8,11-14H2,1-4H3/b7-6+,10-9-,19-15-/t21-,22-,25+/m0/s1
Standard InChI Key: DWJPUNIYVACWRP-NXBRMUBPSA-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: 496.98 | Molecular Weight (Monoisotopic): 496.1864 | AlogP: 3.86 | #Rotatable Bonds: 13 |
| Polar Surface Area: 116.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.41 | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.18 | Np Likeness Score: 2.15 |
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):