| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA593601
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](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O
Standard InChI: InChI=1S/C35H46N6O9S2/c1-21(2)16-26(35(47)48)39-32(44)25(17-22-10-6-5-7-11-22)38-33(45)27(19-42)40-34(46)28(20-51)37-31(43)18-36-52(49,50)30-15-9-12-23-24(30)13-8-14-29(23)41(3)4/h5-15,21,25-28,36,42,51H,16-20H2,1-4H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)(H,47,48)/t25-,26-,27-,28-/m0/s1
Standard InChI Key: RTNRWVDNRCBFCB-LJWNLINESA-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: 0.42 | #Rotatable Bonds: 19 |
| 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: 3.83 | CX Basic pKa: 4.70 | CX LogP: 0.09 | CX LogD: -2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 52 | QED Weighted: 0.08 | 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):