| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5207317
Max Phase: Preclinical
Molecular Formula: C30H44O4
Molecular Weight: 468.68
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC[C@@H](C)[C@@H]1C=C[C@]2(C(=O)O)[C@@H](CC(C)=C[C@H]2/C=C(\C)C2CCC(C(=O)O)CC2)C1
Standard InChI: InChI=1S/C30H44O4/c1-19(2)7-6-8-21(4)25-13-14-30(29(33)34)26(15-20(3)16-27(30)18-25)17-22(5)23-9-11-24(12-10-23)28(31)32/h7,13-15,17,21,23-27H,6,8-12,16,18H2,1-5H3,(H,31,32)(H,33,34)/b22-17+/t21-,23-,24?,25-,26+,27+,30-/m1/s1
Standard InChI Key: OTBMTWUPWVANPM-GLWZSBPUSA-N
Associated Targets(Human)
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
Bcl-xL/BAK 60 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 468.68 | Molecular Weight (Monoisotopic): 468.3240 | AlogP: 7.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.32 | CX Basic pKa: | CX LogP: 7.24 | CX LogD: 1.86 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: 2.20 |
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):