| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5208863
Max Phase: Preclinical
Molecular Formula: C25H40O8
Molecular Weight: 468.59
Associated Items:
Representations
Canonical SMILES: CCC(C)CC(C)CC(O)(CO)C(=O)O[C@@H]1CC[C@H](C)[C@@]2(C)C[C@H]3C(=O)CO[C@@]3(O)[C@H]3O[C@@]312
Standard InChI: InChI=1S/C25H40O8/c1-6-14(2)9-15(3)10-23(29,13-26)21(28)32-19-8-7-16(4)22(5)11-17-18(27)12-31-25(17,30)20-24(19,22)33-20/h14-17,19-20,26,29-30H,6-13H2,1-5H3/t14?,15?,16-,17-,19+,20-,22+,23?,24+,25+/m0/s1
Standard InChI Key: VTCFSWHQPFTFKQ-JBMDUNQHSA-N
Associated Targets(Human)
MCL1-BAK1 complex 39 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 468.59 | Molecular Weight (Monoisotopic): 468.2723 | AlogP: 1.97 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.61 | CX Basic pKa: | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: 2.76 |
References
| 1. Negi A, Murphy PV.. (2021) Development of Mcl-1 inhibitors for cancer therapy., 210 [PMID:33333396] [10.1016/j.ejmech.2020.113038] |
Source
Source(1):