| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA593580
Max Phase: Preclinical
Molecular Formula: C30H44N6O9S2
Molecular Weight: 696.85
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)[C@@H](C)O)C(=O)O
Standard InChI: InChI=1S/C30H44N6O9S2/c1-16(2)13-21(30(42)43)34-27(39)17(3)32-29(41)26(18(4)37)35-28(40)22(15-46)33-25(38)14-31-47(44,45)24-12-8-9-19-20(24)10-7-11-23(19)36(5)6/h7-12,16-18,21-22,26,31,37,46H,13-15H2,1-6H3,(H,32,41)(H,33,38)(H,34,39)(H,35,40)(H,42,43)/t17-,18+,21-,22-,26-/m0/s1
Standard InChI Key: DPCVHCCTUVFUJX-UWBCXQHPSA-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: 696.85 | Molecular Weight (Monoisotopic): 696.2611 | AlogP: -0.42 | #Rotatable Bonds: 17 |
| 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: 3.71 | CX Basic pKa: 4.68 | CX LogP: -1.23 | CX LogD: -3.37 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.10 | Np Likeness Score: -0.46 |
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):