| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA593819
Max Phase: Preclinical
Molecular Formula: C29H42N6O9S3
Molecular Weight: 714.89
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O
Standard InChI: InChI=1S/C29H42N6O9S3/c1-16(2)11-19(29(41)42)32-26(38)20(13-36)33-28(40)22(15-46)34-27(39)21(14-45)31-25(37)12-30-47(43,44)24-10-6-7-17-18(24)8-5-9-23(17)35(3)4/h5-10,16,19-22,30,36,45-46H,11-15H2,1-4H3,(H,31,37)(H,32,38)(H,33,40)(H,34,39)(H,41,42)/t19-,20-,21-,22-/m0/s1
Standard InChI Key: PKDSSNOVJSFFFX-CMOCDZPBSA-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: 714.89 | Molecular Weight (Monoisotopic): 714.2175 | AlogP: -0.89 | #Rotatable Bonds: 18 |
| Polar Surface Area: 223.34 | Molecular Species: ACID | HBA: 11 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.78 | CX Basic pKa: 4.69 | CX LogP: -1.56 | CX LogD: -3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.09 | Np Likeness Score: -0.49 |
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):