| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA294277
Max Phase: Preclinical
Molecular Formula: C27H34F9N3O8S2
Molecular Weight: 535.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccc(C(F)(F)F)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/C23H32F3N3O4S2.2C2HF3O2/c1-32-22(31)19(9-11-35-2)28-21(30)20-12-18(13-29(20)10-3-4-16(27)14-34)33-17-7-5-15(6-8-17)23(24,25)26;2*3-2(4,5)1(6)7/h3-8,16,18-20,34H,9-14,27H2,1-2H3,(H,28,30);2*(H,6,7)/b4-3+;;/t16-,18+,19+,20+;;/m1../s1
Standard InChI Key: JBMPFIXRESIYIE-LLNVIONMSA-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: 535.65 | Molecular Weight (Monoisotopic): 535.1786 | AlogP: 2.75 | #Rotatable Bonds: 12 |
| 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: 2.59 | CX LogD: 0.93 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: -0.53 |
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):