| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA302025
Max Phase: Preclinical
Molecular Formula: C29H41F6N3O8S2
Molecular Weight: 509.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)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/C25H39N3O4S2.2C2HF3O2/c1-17(2)18-7-9-20(10-8-18)32-21-14-23(28(15-21)12-5-6-19(26)16-33)24(29)27-22(11-13-34-4)25(30)31-3;2*3-2(4,5)1(6)7/h5-10,17,19,21-23,33H,11-16,26H2,1-4H3,(H,27,29);2*(H,6,7)/b6-5+;;/t19-,21+,22+,23+;;/m1../s1
Standard InChI Key: UFFJBMVNNKATNT-ZEYJDHTDSA-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: 2.86 | #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: 2.95 | CX LogD: 1.28 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.21 | Np Likeness Score: -0.33 |
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):