| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA593852
Max Phase: Preclinical
Molecular Formula: C31H45N7O10S2
Molecular Weight: 739.87
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)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/C31H45N7O10S2/c1-17(2)13-21(31(45)46)36-28(42)20(11-12-26(32)40)35-29(43)22(15-39)37-30(44)23(16-49)34-27(41)14-33-50(47,48)25-10-6-7-18-19(25)8-5-9-24(18)38(3)4/h5-10,17,20-23,33,39,49H,11-16H2,1-4H3,(H2,32,40)(H,34,41)(H,35,43)(H,36,42)(H,37,44)(H,45,46)/t20-,21-,22-,23-/m0/s1
Standard InChI Key: CPBUAQFEYWOFLK-MLCQCVOFSA-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: 739.87 | Molecular Weight (Monoisotopic): 739.2669 | AlogP: -1.56 | #Rotatable Bonds: 20 |
| Polar Surface Area: 266.43 | Molecular Species: ACID | HBA: 11 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.75 | CX Basic pKa: 4.69 | CX LogP: -2.78 | CX LogD: -4.93 |
| Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.07 | 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):