| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA368695
Max Phase: Preclinical
Molecular Formula: C18H16Cl2FN3O4S2
Molecular Weight: 492.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CC(c1c[nH]cn1)N(CCc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)sc1Cl
Standard InChI: InChI=1S/C18H16Cl2FN3O4S2/c19-16-8-15(18(20)29-16)30(27,28)24(6-5-11-1-3-12(21)4-2-11)14(7-17(25)26)13-9-22-10-23-13/h1-4,8-10,14H,5-7H2,(H,22,23)(H,25,26)
Standard InChI Key: OEZOBCNXXBNPAD-UHFFFAOYSA-N
Associated Targets(Human)
Geranylgeranyl transferase type I 851 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: 492.38 | Molecular Weight (Monoisotopic): 490.9943 | AlogP: 4.37 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.36 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.88 | CX Basic pKa: 6.17 | CX LogP: 2.86 | CX LogD: 1.65 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.15 |
References
| 1. Saha AK, End DW.. (2005) Novel beta-(imidazol-4-yl)-beta-amino acids: solid-phase synthesis and study of their inhibitory activity against geranylgeranyl protein transferase type I., 15 (6): [PMID:15745827] [10.1016/j.bmcl.2005.01.042] |
Source
Source(1):