| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4082627
Max Phase: Preclinical
Molecular Formula: C30H45ClO3
Molecular Weight: 489.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=C(Cl)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C30H45ClO3/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h16-19,21-23H,8-15H2,1-7H3,(H,33,34)/t18-,19+,21-,22+,23+,27-,28+,29+,30-/m0/s1
Standard InChI Key: YLBMPGPOVSIENS-DICHFOODSA-N
Associated Targets(Human)
SK-MEL-2 46422 Activities
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: 489.14 | Molecular Weight (Monoisotopic): 488.3057 | AlogP: 7.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.79 | CX Basic pKa: | CX LogP: 7.94 | CX LogD: 5.37 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: 2.57 |
References
| 1. Gupta N, Rath SK, Singh J, Qayum A, Singh S, Sangwan PL.. (2017) Synthesis of novel benzylidene analogues of betulinic acid as potent cytotoxic agents., 135 [PMID:28500966] [10.1016/j.ejmech.2017.04.062] |
Source
Source(1):