| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA538901
Max Phase: Preclinical
Molecular Formula: C22H31NO2S
Molecular Weight: 373.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccc(N)cc1C(=O)O
Standard InChI: InChI=1S/C22H31NO2S/c1-16(2)7-5-8-17(3)9-6-10-18(4)13-14-26-21-12-11-19(23)15-20(21)22(24)25/h7,9,11-13,15H,5-6,8,10,14,23H2,1-4H3,(H,24,25)/b17-9+,18-13+
Standard InChI Key: FKEMAUMWEMJROF-IJUJUXHTSA-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: 373.56 | Molecular Weight (Monoisotopic): 373.2076 | AlogP: 6.48 | #Rotatable Bonds: 10 |
| Polar Surface Area: 63.32 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.35 | CX Basic pKa: 4.44 | CX LogP: 5.47 | CX LogD: 2.91 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.28 | Np Likeness Score: 0.63 |
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):