| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3341959
Max Phase: Preclinical
Molecular Formula: C46H58O8
Molecular Weight: 738.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@H](C)CC[C@]2(COC(=O)c3ccccc3C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
Standard InChI: InChI=1S/C46H58O8/c1-27-18-23-46(26-53-40(51)31-14-10-8-12-29(31)38(47)48)25-24-44(6)33(37(46)28(27)2)16-17-35-43(5)21-20-36(42(3,4)34(43)19-22-45(35,44)7)54-41(52)32-15-11-9-13-30(32)39(49)50/h8-16,27-28,34-37H,17-26H2,1-7H3,(H,47,48)(H,49,50)/t27-,28+,34+,35-,36+,37+,43+,44-,45-,46-/m1/s1
Standard InChI Key: WYKKIKDSCYIQQK-XGTDBYKVSA-N
Associated Targets(Human)
Transcription factor AP1 124 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: 738.96 | Molecular Weight (Monoisotopic): 738.4132 | AlogP: 10.12 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.20 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.78 | CX Basic pKa: | CX LogP: 10.42 | CX LogD: 3.49 |
| Aromatic Rings: 2 | Heavy Atoms: 54 | QED Weighted: 0.21 | Np Likeness Score: 1.92 |
References
| 1. Ye N, Ding Y, Wild C, Shen Q, Zhou J.. (2014) Small molecule inhibitors targeting activator protein 1 (AP-1)., 57 (16): [PMID:24831826] [10.1021/jm5004733] |
Source
Source(1):