| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4558383
Max Phase: Preclinical
Molecular Formula: C23H23N3O3
Molecular Weight: 389.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C#N)ccc1O[C@@H](C)COc1cccc(-n2ccnc2C2CC2)c1
Standard InChI: InChI=1S/C23H23N3O3/c1-16(29-21-9-6-17(14-24)12-22(21)27-2)15-28-20-5-3-4-19(13-20)26-11-10-25-23(26)18-7-8-18/h3-6,9-13,16,18H,7-8,15H2,1-2H3/t16-/m0/s1
Standard InChI Key: YZFFTLDUCWKOOJ-INIZCTEOSA-N
Associated Targets(Human)
Isoprenylcysteine carboxyl methyltransferase 596 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 389.46 | Molecular Weight (Monoisotopic): 389.1739 | AlogP: 4.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 69.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.34 | CX LogP: 4.24 | CX LogD: 4.21 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -1.40 |
References
| 1. Kargbo RB.. (2019) Treatment of Cancers by Inhibition of Isoprenylcysteine Carboxyl Methyltransferase., 10 (7): [PMID:31312402] [10.1021/acsmedchemlett.9b00269] |
Source
Source(1):