| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3349356
Max Phase: Preclinical
Molecular Formula: C30H41F6N3O8S2
Molecular Weight: 521.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](CCSC)NC(=O)[C@@H]1C[C@H](Oc2cccc3c2CCCC3)CN1C/C=C/C(N)CS.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C26H39N3O4S2.2C2HF3O2/c1-32-26(31)22(12-14-35-2)28-25(30)23-15-20(16-29(23)13-6-9-19(27)17-34)33-24-11-5-8-18-7-3-4-10-21(18)24;2*3-2(4,5)1(6)7/h5-6,8-9,11,19-20,22-23,34H,3-4,7,10,12-17,27H2,1-2H3,(H,28,30);2*(H,6,7)/b9-6+;;/t19?,20-,22-,23-;;/m0../s1
Standard InChI Key: OCOSFHPYNRLIHN-NKASKKLBSA-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: 521.75 | Molecular Weight (Monoisotopic): 521.2382 | AlogP: 2.61 | #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: 3.16 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: -0.28 |
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):