ID: ALA3220716
Chembl Id: CHEMBL3220716
PubChem CID: 87495468
Max Phase: Preclinical
Molecular Formula: C32H54O4
Molecular Weight: 502.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H](C(CCCC(C)(C)O)CCCC(C)(C)O)CC[C@@H]23)C[C@H](O)C[C@H]1O
Standard InChI: InChI=1S/C32H54O4/c1-22-25(20-26(33)21-29(22)34)14-13-24-12-9-19-32(6)27(15-16-28(24)32)23(10-7-17-30(2,3)35)11-8-18-31(4,5)36/h13-14,23,26-29,33-36H,1,7-12,15-21H2,2-6H3/b24-13+,25-14-/t26-,27+,28-,29+,32+/m0/s1
Standard InChI Key: WTQXZYVWLNPNEX-SFGIUNPJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 502.78 | Molecular Weight (Monoisotopic): 502.4022 | AlogP: 6.63 | #Rotatable Bonds: 10 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: ┄ | Heavy Atoms: 36 | QED Weighted: 0.27 | Np Likeness Score: 2.20 |
| 1. Huet T, Maehr H, Lee HJ, Uskokovic MR, Suh N, Moras D, Rochel N.. (2011) Structure-function study of gemini derivatives with two different side chains at C-20, Gemini-0072 and Gemini-0097., 2 (5): [PMID:22180837] [10.1039/c1md00059d] |
Source(1):
