| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2419196
Max Phase: Preclinical
Molecular Formula: C37H57N3O4
Molecular Weight: 607.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)N(Cc1ccccc1)C(C)(C)C(=O)NCCN1CCOCC1)O2
Standard InChI: InChI=1S/C37H57N3O4/c1-28-14-15-30-33(2,3)16-11-17-36(30,7)37(28)19-18-35(6,44-37)26-31(41)40(27-29-12-9-8-10-13-29)34(4,5)32(42)38-20-21-39-22-24-43-25-23-39/h8-10,12-14,30H,11,15-27H2,1-7H3,(H,38,42)/t30-,35-,36-,37+/m0/s1
Standard InChI Key: JEZXYYGIRVQIJM-VHVPYYPQSA-N
Associated Targets(Human)
WiDr 1835 Activities
T47D 39041 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SW1573 1008 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HBL-100 746 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: 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: 607.88 | Molecular Weight (Monoisotopic): 607.4349 | AlogP: 6.12 | #Rotatable Bonds: 9 |
| Polar Surface Area: 71.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.98 | CX LogP: 5.45 | CX LogD: 5.43 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.34 | Np Likeness Score: 0.46 |
References
| 1. Reta GF, Chiaramello AI, García C, León LG, Martín VS, Padrón JM, Tonn CE, Donadel OJ.. (2013) Derivatives of grindelic acid: from a non-active natural diterpene to synthetic antitumor derivatives., 67 [PMID:23831507] [10.1016/j.ejmech.2013.06.013] |
Source
Source(1):