| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA593358
Max Phase: Preclinical
Molecular Formula: C35H46N6O9S2
Molecular Weight: 758.92
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O
Standard InChI: InChI=1S/C35H46N6O9S2/c1-20(2)16-27(35(47)48)40-33(45)26(17-22-12-14-23(42)15-13-22)39-32(44)21(3)37-34(46)28(19-51)38-31(43)18-36-52(49,50)30-11-7-8-24-25(30)9-6-10-29(24)41(4)5/h6-15,20-21,26-28,36,42,51H,16-19H2,1-5H3,(H,37,46)(H,38,43)(H,39,44)(H,40,45)(H,47,48)/t21-,26-,27-,28-/m0/s1
Standard InChI Key: MEXVYFWIBRWHEO-FYYOVZQQSA-N
Associated Targets(Human)
Protein farnesyltransferase beta subunit 120 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 758.92 | Molecular Weight (Monoisotopic): 758.2768 | AlogP: 1.15 | #Rotatable Bonds: 18 |
| Polar Surface Area: 223.34 | Molecular Species: ACID | HBA: 10 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 4.71 | CX LogP: 0.84 | CX LogD: -1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.09 | Np Likeness Score: -0.47 |
References
| 1. Krzysiak AJ, Aditya AV, Hougland JL, Fierke CA, Gibbs RA.. (2010) Synthesis and screening of a CaaL peptide library versus FTase reveals a surprising number of substrates., 20 (2): [PMID:20005705] [10.1016/j.bmcl.2009.11.011] |
Source
Source(1):