| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA23090
Max Phase: Preclinical
Molecular Formula: C21H29NO2S
Molecular Weight: 359.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ncccc1C(=O)O
Standard InChI: InChI=1S/C21H29NO2S/c1-16(2)8-5-9-17(3)10-6-11-18(4)13-15-25-20-19(21(23)24)12-7-14-22-20/h7-8,10,12-14H,5-6,9,11,15H2,1-4H3,(H,23,24)/b17-10+,18-13+
Standard InChI Key: GOZQEUPXDXNBKY-YAUBYZHOSA-N
Associated Targets(Human)
EJ 302 Activities
Associated Targets(non-human)
Isoprenylcysteine carboxyl methyltransferase 12 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 359.54 | Molecular Weight (Monoisotopic): 359.1919 | AlogP: 6.29 | #Rotatable Bonds: 10 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.70 | CX Basic pKa: 1.88 | CX LogP: 6.06 | CX LogD: 2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: 0.45 |
References
| 1. Marciano D, Ben-Baruch G, Marom M, Egozi Y, Haklai R, Kloog Y.. (1995) Farnesyl derivatives of rigid carboxylic acids-inhibitors of ras-dependent cell growth., 38 (8): [PMID:7731012] [10.1021/jm00008a004] |
Source
Source(1):