| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA426477
Max Phase: Preclinical
Molecular Formula: C21H35NO3S
Molecular Weight: 381.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CC=C1CCC2(CC1)SC[C@@H](C(=O)O)N2C(=O)CCCC(C)C
Standard InChI: InChI=1S/C21H35NO3S/c1-15(2)6-5-7-19(23)22-18(20(24)25)14-26-21(22)12-10-17(11-13-21)9-8-16(3)4/h9,15-16,18H,5-8,10-14H2,1-4H3,(H,24,25)/b17-9-/t18-,21?/m0/s1
Standard InChI Key: BPGUSGMKVDXCDQ-KQOZALMFSA-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: 381.58 | Molecular Weight (Monoisotopic): 381.2338 | AlogP: 5.08 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.15 | CX Basic pKa: | CX LogP: 5.08 | CX LogD: 2.02 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: 0.73 |
References
| 1. Tsuchida K, Chaki H, Takakura T, Kotsubo H, Tanaka T, Aikawa Y, Shiozawa S, Hirono S.. (2006) Discovery of nonpeptidic small-molecule AP-1 inhibitors: lead hopping based on a three-dimensional pharmacophore model., 49 (1): [PMID:16392794] [10.1021/jm050550d] |
Source
Source(1):