| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA593534
Max Phase: Preclinical
Molecular Formula: C31H46N6O8S2
Molecular Weight: 694.88
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O
Standard InChI: InChI=1S/C31H46N6O8S2/c1-18(2)13-22(29(40)32-15-27(38)34-23(31(42)43)14-19(3)4)36-30(41)24(17-46)35-28(39)16-33-47(44,45)26-12-8-9-20-21(26)10-7-11-25(20)37(5)6/h7-12,18-19,22-24,33,46H,13-17H2,1-6H3,(H,32,40)(H,34,38)(H,35,39)(H,36,41)(H,42,43)/t22-,23-,24-/m0/s1
Standard InChI Key: IHHCHWXXUYLTNA-HJOGWXRNSA-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: 694.88 | Molecular Weight (Monoisotopic): 694.2819 | AlogP: 0.86 | #Rotatable Bonds: 18 |
| Polar Surface Area: 203.11 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.80 | CX Basic pKa: 4.70 | CX LogP: 0.14 | CX LogD: -2.00 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.11 | Np Likeness Score: -0.63 |
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):