| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA304680
Max Phase: Preclinical
Molecular Formula: C28H39F6N3O10S2
Molecular Weight: 527.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2ccc(OC)c(OC)c2)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/C24H37N3O6S2.2C2HF3O2/c1-30-21-8-7-17(13-22(21)31-2)33-18-12-20(27(14-18)10-5-6-16(25)15-34)23(28)26-19(9-11-35-4)24(29)32-3;2*3-2(4,5)1(6)7/h5-8,13,16,18-20,34H,9-12,14-15,25H2,1-4H3,(H,26,28);2*(H,6,7)/b6-5+;;/t16-,18+,19+,20+;;/m1../s1
Standard InChI Key: WQBAFNXXLUNDAX-HDRDJDDBSA-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: 527.71 | Molecular Weight (Monoisotopic): 527.2124 | AlogP: 1.75 | #Rotatable Bonds: 14 |
| Polar Surface Area: 112.35 | Molecular Species: BASE | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.01 | CX Basic pKa: 9.23 | CX LogP: 1.39 | CX LogD: -0.25 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.19 | Np Likeness Score: -0.25 |
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):