| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA66788
Max Phase: Preclinical
Molecular Formula: C32H39F6N3O8S2
Molecular Weight: 543.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C/C=C/[C@@H](N)CS.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C28H37N3O4S2.2C2HF3O2/c1-34-28(33)25(14-16-37-2)30-27(32)26-17-24(18-31(26)15-6-9-22(29)19-36)35-23-12-10-21(11-13-23)20-7-4-3-5-8-20;2*3-2(4,5)1(6)7/h3-13,22,24-26,36H,14-19,29H2,1-2H3,(H,30,32);2*(H,6,7)/b9-6+;;/t22-,24+,25+,26+;;/m1../s1
Standard InChI Key: CCXXXRJLBBTOEX-KJNYBECNSA-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: 543.76 | Molecular Weight (Monoisotopic): 543.2225 | AlogP: 3.40 | #Rotatable Bonds: 13 |
| 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: 3.36 | CX LogD: 1.70 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.20 | Np Likeness Score: -0.32 |
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):