| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA302834
Max Phase: Preclinical
Molecular Formula: C27H39F6N3O8S2
Molecular Weight: 483.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1CCCC[C@@H](N)CS.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C23H37N3O4S2.2C2HF3O2/c1-29-23(28)20(11-13-32-2)25-22(27)21-14-19(30-18-9-4-3-5-10-18)15-26(21)12-7-6-8-17(24)16-31;2*3-2(4,5)1(6)7/h3-5,9-10,17,19-21,31H,6-8,11-16,24H2,1-2H3,(H,25,27);2*(H,6,7)/t17-,19+,20+,21+;;/m1../s1
Standard InChI Key: NNEQROXOQIGEHE-ZWKGKXQUSA-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: 483.70 | Molecular Weight (Monoisotopic): 483.2225 | AlogP: 2.35 | #Rotatable Bonds: 14 |
| Polar Surface Area: 93.89 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.53 | CX Basic pKa: 10.56 | CX LogP: 2.24 | CX LogD: -0.15 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.21 | Np Likeness Score: -0.40 |
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):