| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA304823
Max Phase: Preclinical
Molecular Formula: C30H43F6N3O8S2
Molecular Weight: 523.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1ccc(O[C@H]2C[C@@H](C(=O)N[C@@H](CCSC)C(=O)OC)N(C/C=C/[C@@H](N)CS)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C26H41N3O4S2.2C2HF3O2/c1-4-5-7-19-9-11-21(12-10-19)33-22-16-24(29(17-22)14-6-8-20(27)18-34)25(30)28-23(13-15-35-3)26(31)32-2;2*3-2(4,5)1(6)7/h6,8-12,20,22-24,34H,4-5,7,13-18,27H2,1-3H3,(H,28,30);2*(H,6,7)/b8-6+;;/t20-,22+,23+,24+;;/m1../s1
Standard InChI Key: SZAKQLOIMGQJEG-CHACZLAJSA-N
Associated Targets(non-human)
Protein farnesyltransferase 298 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: 523.77 | Molecular Weight (Monoisotopic): 523.2538 | AlogP: 3.08 | #Rotatable Bonds: 15 |
| Polar Surface Area: 93.89 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.23 | CX Basic pKa: 9.23 | CX LogP: 3.56 | CX LogD: 1.89 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.18 | Np Likeness Score: -0.24 |
References
| 1. O'Connell CE, Ackermann K, Rowell CA, Garcia AM, Lewis MD, Schwartz CE.. (1999) Synthesis and evaluation of hydroxyproline-derived isoprenyltransferase inhibitors., 9 (14): [PMID:10450988] [10.1016/s0960-894x(99)00342-x] |
Source
Source(1):