| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349311
Max Phase: Preclinical
Molecular Formula: C29H41F6N3O8S2
Molecular Weight: 509.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCc1ccccc1O[C@H]1C[C@H](C(=O)N[C@H](CCSC)C(=O)OC)N(C/C=C/[C@@H](N)CS)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C25H39N3O4S2.2C2HF3O2/c1-4-8-18-9-5-6-11-23(18)32-20-15-22(28(16-20)13-7-10-19(26)17-33)24(29)27-21(12-14-34-3)25(30)31-2;2*3-2(4,5)1(6)7/h5-7,9-11,19-22,33H,4,8,12-17,26H2,1-3H3,(H,27,29);2*(H,6,7)/b10-7+;;/t19-,20+,21-,22-;;/m1../s1
Standard InChI Key: ADPPZZGLNVMGFS-CBVVJSQQSA-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: 509.74 | Molecular Weight (Monoisotopic): 509.2382 | AlogP: 2.69 | #Rotatable Bonds: 14 |
| 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: 3.11 | CX LogD: 1.44 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.20 | Np Likeness Score: -0.31 |
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):